PubChemLite - Schembl2684968 (C21H15Cl2F3N4O3)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(N=C1)N(CC(=O)N)C2=C(C=CC(=C2)C(=O)NC3=CC=C(C=C3)OC(F)(F)F)Cl)Cl

InChI

InChI=1S/C21H15Cl2F3N4O3/c22-15-8-3-12(20(32)29-13-4-6-14(7-5-13)33-21(24,25)26)10-17(15)30(11-18(27)31)19-16(23)2-1-9-28-19/h1-10H,11H2,(H2,27,31)(H,29,32)

InChIKey

OHISWWFMRZTNTO-UHFFFAOYSA-N

Compound name

3-[(2-amino-2-oxoethyl)-(3-chloropyridin-2-yl)amino]-4-chloro-N-[4-(trifluoromethoxy)phenyl]benzamide

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]+	499.05461	207.6
[M+Na]+	521.03655	214.9
[M-H]-	497.04005	212.6
[M+NH4]+	516.08115	213.7
[M+K]+	537.01049	208.7
[M+H-H2O]+	481.04459	195.7
[M+HCOO]-	543.04553	217.4
[M+CH3COO]-	557.06118	244.5
[M+Na-2H]-	519.02200	207.8
[M]+	498.04678	209.3
[M]-	498.04788	209.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.05461

207.6

[M+Na]+

521.03655

214.9

[M-H]-

497.04005

212.6

[M+NH4]+

516.08115

213.7

[M+K]+

537.01049

208.7

[M+H-H2O]+

481.04459

195.7

[M+HCOO]-

543.04553

217.4

[M+CH3COO]-

557.06118

244.5

[M+Na-2H]-

519.02200

207.8

[M]+

498.04678

209.3

[M]-

498.04788

209.3

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

Schembl2684968

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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