PubChemLite - Chembl4558647 (C19H14ClF3N4O3)

Structural Information

Molecular Formula

SMILES

CN(CC1=NC2=C(N1)C=C(C=C2)C(F)(F)F)C(=O)CN3C4=C(C=CC(=C4)Cl)OC3=O

InChI

InChI=1S/C19H14ClF3N4O3/c1-26(8-16-24-12-4-2-10(19(21,22)23)6-13(12)25-16)17(28)9-27-14-7-11(20)3-5-15(14)30-18(27)29/h2-7H,8-9H2,1H3,(H,24,25)

InChIKey

YJODOMNPYLHYJK-UHFFFAOYSA-N

Compound name

2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]acetamide

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]+	439.07793	197.7
[M+Na]+	461.05987	210.8
[M-H]-	437.06337	201.6
[M+NH4]+	456.10447	208.5
[M+K]+	477.03381	204.8
[M+H-H2O]+	421.06791	187.3
[M+HCOO]-	483.06885	209.7
[M+CH3COO]-	497.08450	207.7
[M+Na-2H]-	459.04532	199.2
[M]+	438.07010	204.3
[M]-	438.07120	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.07793

197.7

[M+Na]+

461.05987

210.8

[M-H]-

437.06337

201.6

[M+NH4]+

456.10447

208.5

[M+K]+

477.03381

204.8

[M+H-H2O]+

421.06791

187.3

[M+HCOO]-

483.06885

209.7

[M+CH3COO]-

497.08450

207.7

[M+Na-2H]-

459.04532

199.2

[M]+

438.07010

204.3

[M]-

438.07120

204.3

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

Chembl4558647

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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