CID 501125

Schembl7598970

Structural Information

Molecular Formula
C13H11NO5S
SMILES
C1=CC=[N+](C(=C1)S(=O)(=O)CC2=CC=C(C=C2)C(=O)O)[O-]
InChI
InChI=1S/C13H11NO5S/c15-13(16)11-6-4-10(5-7-11)9-20(18,19)12-3-1-2-8-14(12)17/h1-8H,9H2,(H,15,16)
InChIKey
AUJMEFMBTUUZRT-UHFFFAOYSA-N
Compound name
4-[(1-oxidopyridin-1-ium-2-yl)sulfonylmethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

293.0358 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.04308 161.9
[M+Na]+ 316.02502 169.3
[M-H]- 292.02852 165.3
[M+NH4]+ 311.06962 174.1
[M+K]+ 331.99896 160.0
[M+H-H2O]+ 276.03306 159.2
[M+HCOO]- 338.03400 176.6
[M+CH3COO]- 352.04965 183.8
[M+Na-2H]- 314.01047 167.8
[M]+ 293.03525 161.5
[M]- 293.03635 161.5
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

patents stripe