PubChemLite - Schembl2686690 (C23H20ClF3N4O2)

Structural Information

Molecular Formula

SMILES

CC(C1=CN(C2=C1C=C(C=C2)O)C)C(=O)NCC3=CC(=NN3C4=CC(=CC=C4)Cl)C(F)(F)F

InChI

InChI=1S/C23H20ClF3N4O2/c1-13(19-12-30(2)20-7-6-17(32)10-18(19)20)22(33)28-11-16-9-21(23(25,26)27)29-31(16)15-5-3-4-14(24)8-15/h3-10,12-13,32H,11H2,1-2H3,(H,28,33)

InChIKey

OSCHEDGPGHRWRA-UHFFFAOYSA-N

Compound name

N-[[2-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-(5-hydroxy-1-methylindol-3-yl)propanamide

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]+	477.12996	210.1
[M+Na]+	499.11190	220.5
[M-H]-	475.11540	213.9
[M+NH4]+	494.15650	218.9
[M+K]+	515.08584	212.3
[M+H-H2O]+	459.11994	198.6
[M+HCOO]-	521.12088	220.1
[M+CH3COO]-	535.13653	235.0
[M+Na-2H]-	497.09735	206.9
[M]+	476.12213	212.7
[M]-	476.12323	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.12996

210.1

[M+Na]+

499.11190

220.5

[M-H]-

475.11540

213.9

[M+NH4]+

494.15650

218.9

[M+K]+

515.08584

212.3

[M+H-H2O]+

459.11994

198.6

[M+HCOO]-

521.12088

220.1

[M+CH3COO]-

535.13653

235.0

[M+Na-2H]-

497.09735

206.9

[M]+

476.12213

212.7

[M]-

476.12323

212.7

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

Schembl2686690

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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