CID 493267

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
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

literature stripe

Patent stripe

patents stripe