CID 3002996

Gp36

Structural Information

Molecular Formula

C₁₄H₉ClF₂N₂S

SMILES

C1=CC(=C(C(=C1)F)CN2C3=C(C=CC(=C3)Cl)NC2=S)F

InChI

InChI=1S/C14H9ClF2N2S/c15-8-4-5-12-13(6-8)19(14(20)18-12)7-9-10(16)2-1-3-11(9)17/h1-6H,7H2,(H,18,20)

InChIKey

ZMBUPXCXBRSVQA-UHFFFAOYSA-N

Compound name

5-chloro-3-[(2,6-difluorophenyl)methyl]-1H-benzimidazole-2-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 450
Patents: 310.0143 Da
Monoisotopic Mass: 3.7
XlogP (predicted)

Profile

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]+	311.02158	161.9
[M+Na]+	333.00352	176.8
[M-H]-	309.00702	164.7
[M+NH4]+	328.04812	178.8
[M+K]+	348.97746	167.2
[M+H-H2O]+	293.01156	153.9
[M+HCOO]-	355.01250	172.7
[M+CH3COO]-	369.02815	174.2
[M+Na-2H]-	330.98897	162.6
[M]+	310.01375	165.1
[M]-	310.01485	165.1

Literature stripe

literature stripe

Patent stripe

patents stripe