CID 3000741

68468-39-3

Structural Information

Molecular Formula

C₇H₅BrN₂S

SMILES

C1=CC2=C(C=C1Br)NC(=S)N2

InChI

InChI=1S/C7H5BrN2S/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,(H2,9,10,11)

InChIKey

HZTQEFLQSTYJSE-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 54
Patents: 227.93568 Da
Monoisotopic Mass: 2.4
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]+	228.942956	129.1
[M+Na]+	250.924898	145.3
[M-H]-	226.928404	132.9
[M+NH4]+	245.969503	151.4
[M+K]+	266.898838	131.4
[M+H-H2O]+	210.932940	130.7
[M+HCOO]-	272.933881	144.5
[M+CH3COO]-	286.949531	145.1
[M+Na-2H]-	248.910346	136.3
[M]+	227.93513142	148.2
[M]-	227.93622858	148.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe