CID 2056429

25369-78-2

Structural Information

Molecular Formula

C₇H₅ClN₂S

SMILES

C1=CC2=C(C=C1Cl)NC(=S)N2

InChI

InChI=1S/C7H5ClN2S/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,(H2,9,10,11)

InChIKey

ZZIHEYOZBRPWMB-UHFFFAOYSA-N

Compound name

5-chloro-1,3-dihydrobenzimidazole-2-thione

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 15
References: 444
Patents: 183.98619 Da
Monoisotopic Mass: 2.3
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]+	184.993466	131.6
[M+Na]+	206.975408	145.0
[M-H]-	182.978914	132.3
[M+NH4]+	202.020013	152.6
[M+K]+	222.949348	137.9
[M+H-H2O]+	166.983450	127.2
[M+HCOO]-	228.984391	143.8
[M+CH3COO]-	243.000041	145.4
[M+Na-2H]-	204.960856	136.2
[M]+	183.98564142	133.5
[M]-	183.98673858	133.5

Literature stripe

literature stripe

Patent stripe

patents stripe