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

58
Patents

227.93568 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.94296 129.1
[M+Na]+ 250.92490 145.3
[M-H]- 226.92840 132.9
[M+NH4]+ 245.96950 151.4
[M+K]+ 266.89884 131.4
[M+H-H2O]+ 210.93294 130.7
[M+HCOO]- 272.93388 144.5
[M+CH3COO]- 286.94953 145.1
[M+Na-2H]- 248.91035 136.3
[M]+ 227.93513 148.2
[M]- 227.93623 148.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe