CID 36895

34703-83-8

Structural Information

Molecular Formula
C15H14N3O5S
SMILES
C1=CC=C2C(=C1)NC=[N+]2CCOS(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C15H13N3O5S/c19-18(20)12-5-7-13(8-6-12)24(21,22)23-10-9-17-11-16-14-3-1-2-4-15(14)17/h1-8,11H,9-10H2/p+1
InChIKey
HKZPKZKTFUYWHT-UHFFFAOYSA-O
Compound name
2-(3H-benzimidazol-1-ium-1-yl)ethyl 4-nitrobenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.06543 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.07271 178.2
[M+Na]+ 371.05465 185.4
[M-H]- 347.05815 183.1
[M+NH4]+ 366.09925 189.3
[M+K]+ 387.02859 170.7
[M+H-H2O]+ 331.06269 177.1
[M+HCOO]- 393.06363 194.5
[M+CH3COO]- 407.07928 190.9
[M+Na-2H]- 369.04010 188.9
[M]+ 348.06488 179.0
[M]- 348.06598 179.0
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.