CID 467281

Chembl22127

Structural Information

Molecular Formula
C12H16N2S
SMILES
CCCN1C2=CC=CC(=C2N=C1SC)C
InChI
InChI=1S/C12H16N2S/c1-4-8-14-10-7-5-6-9(2)11(10)13-12(14)15-3/h5-7H,4,8H2,1-3H3
InChIKey
UZKKZTMZOONNOO-UHFFFAOYSA-N
Compound name
4-methyl-2-methylsulfanyl-1-propylbenzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.10342 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.11070 147.4
[M+Na]+ 243.09264 159.6
[M-H]- 219.09614 150.6
[M+NH4]+ 238.13724 168.0
[M+K]+ 259.06658 155.2
[M+H-H2O]+ 203.10068 141.1
[M+HCOO]- 265.10162 165.5
[M+CH3COO]- 279.11727 161.3
[M+Na-2H]- 241.07809 150.1
[M]+ 220.10287 154.1
[M]- 220.10397 154.1
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.