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]+ 221.110696 147.4
[M+Na]+ 243.092638 159.6
[M-H]- 219.096144 150.6
[M+NH4]+ 238.137243 168.0
[M+K]+ 259.066578 155.2
[M+H-H2O]+ 203.100680 141.1
[M+HCOO]- 265.101621 165.5
[M+CH3COO]- 279.117271 161.3
[M+Na-2H]- 241.078086 150.1
[M]+ 220.10287142 154.1
[M]- 220.10396858 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.