CID 493265

6-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1h-benzimidazole

Structural Information

Molecular Formula
C15H13N3O2S
SMILES
CC1=CC2=C(C=C1)N=C(N2)SCC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C15H13N3O2S/c1-10-2-7-13-14(8-10)17-15(16-13)21-9-11-3-5-12(6-4-11)18(19)20/h2-8H,9H2,1H3,(H,16,17)
InChIKey
RUAWVULWPTYWLK-UHFFFAOYSA-N
Compound name
6-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

299.07285 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.08013 164.6
[M+Na]+ 322.06207 173.7
[M-H]- 298.06557 169.5
[M+NH4]+ 317.10667 179.2
[M+K]+ 338.03601 163.3
[M+H-H2O]+ 282.07011 161.2
[M+HCOO]- 344.07105 182.6
[M+CH3COO]- 358.08670 193.7
[M+Na-2H]- 320.04752 170.1
[M]+ 299.07230 165.9
[M]- 299.07340 165.9
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.