PubChemLite - N-{2-[3-chloro-5-(2-cyclopropylethynyl)pyridin-2-yl]-2-[(propan-2-yloxy)imino]ethyl}-3-(difluoromethyl)-1-methyl-1h-pyrazole-4-carboxamide (C21H22ClF2N5O2)

Structural Information

Molecular Formula

SMILES

CC(C)O/N=C(/CNC(=O)C1=CN(N=C1C(F)F)C)\C2=C(C=C(C=N2)C#CC3CC3)Cl

InChI

InChI=1S/C21H22ClF2N5O2/c1-12(2)31-28-17(10-26-21(30)15-11-29(3)27-18(15)20(23)24)19-16(22)8-14(9-25-19)7-6-13-4-5-13/h8-9,11-13,20H,4-5,10H2,1-3H3,(H,26,30)/b28-17-

InChIKey

HIFFCWPIDUPFTA-QRQIAZFYSA-N

Compound name

N-[(2Z)-2-[3-chloro-5-(2-cyclopropylethynyl)pyridin-2-yl]-2-propan-2-yloxyiminoethyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	450.15028	192.4
[M+Na]+	472.13222	205.2
[M-H]-	448.13572	195.3
[M+NH4]+	467.17682	196.0
[M+K]+	488.10616	194.1
[M+H-H2O]+	432.14026	177.4
[M+HCOO]-	494.14120	202.3
[M+CH3COO]-	508.15685	239.5
[M+Na-2H]-	470.11767	188.8
[M]+	449.14245	192.4
[M]-	449.14355	192.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.15028

192.4

[M+Na]+

472.13222

205.2

[M-H]-

448.13572

195.3

[M+NH4]+

467.17682

196.0

[M+K]+

488.10616

194.1

[M+H-H2O]+

432.14026

177.4

[M+HCOO]-

494.14120

202.3

[M+CH3COO]-

508.15685

239.5

[M+Na-2H]-

470.11767

188.8

[M]+

449.14245

192.4

[M]-

449.14355

192.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

N-{2-[3-chloro-5-(2-cyclopropylethynyl)pyridin-2-yl]-2-[(propan-2-yloxy)imino]ethyl}-3-(difluoromethyl)-1-methyl-1h-pyrazole-4-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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