CID 467282

Chembl22644

Structural Information

Molecular Formula
C12H15BrN2S
SMILES
CCCN1C2=CC=CC(=C2N=C1SC)CBr
InChI
InChI=1S/C12H15BrN2S/c1-3-7-15-10-6-4-5-9(8-13)11(10)14-12(15)16-2/h4-6H,3,7-8H2,1-2H3
InChIKey
SFTSCCWZRVVIDY-UHFFFAOYSA-N
Compound name
4-(bromomethyl)-2-methylsulfanyl-1-propylbenzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.01392 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.02120 150.8
[M+Na]+ 321.00314 166.2
[M-H]- 297.00664 156.7
[M+NH4]+ 316.04774 172.1
[M+K]+ 336.97708 153.5
[M+H-H2O]+ 281.01118 151.1
[M+HCOO]- 343.01212 167.2
[M+CH3COO]- 357.02777 166.3
[M+Na-2H]- 318.98859 155.6
[M]+ 298.01337 175.9
[M]- 298.01447 175.9
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

No patent data available for this compound.