CID 706117

401589-66-0

Structural Information

Molecular Formula
C14H11N3O2S
SMILES
C1=CC=C2C(=C1)NC(=N2)SCC3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C14H11N3O2S/c18-17(19)11-5-3-4-10(8-11)9-20-14-15-12-6-1-2-7-13(12)16-14/h1-8H,9H2,(H,15,16)
InChIKey
YHIXOGCJHQORFX-UHFFFAOYSA-N
Compound name
2-[(3-nitrophenyl)methylsulfanyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

0
Patents

285.0572 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.06448 159.5
[M+Na]+ 308.04642 168.3
[M-H]- 284.04992 164.2
[M+NH4]+ 303.09102 174.4
[M+K]+ 324.02036 158.1
[M+H-H2O]+ 268.05446 156.1
[M+HCOO]- 330.05540 177.9
[M+CH3COO]- 344.07105 189.6
[M+Na-2H]- 306.03187 166.2
[M]+ 285.05665 160.1
[M]- 285.05775 160.1
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.