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]+ 349.072706 178.2
[M+Na]+ 371.054648 185.4
[M-H]- 347.058154 183.1
[M+NH4]+ 366.099253 189.3
[M+K]+ 387.028588 170.7
[M+H-H2O]+ 331.062690 177.1
[M+HCOO]- 393.063631 194.5
[M+CH3COO]- 407.079281 190.9
[M+Na-2H]- 369.040096 188.9
[M]+ 348.06488142 179.0
[M]- 348.06597858 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.