CID 2063326

2-[(carboxymethyl)sulfanyl]-1-pyridiniumolate

Structural Information

Molecular Formula
C7H7NO3S
SMILES
C1=CC=[N+](C(=C1)SCC(=O)O)[O-]
InChI
InChI=1S/C7H7NO3S/c9-7(10)5-12-6-3-1-2-4-8(6)11/h1-4H,5H2,(H,9,10)
InChIKey
OWRBTFBDKKDWIA-UHFFFAOYSA-N
Compound name
2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1
Patents

185.01466 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.02194 134.2
[M+Na]+ 208.00388 142.1
[M-H]- 184.00738 134.4
[M+NH4]+ 203.04848 151.4
[M+K]+ 223.97782 134.4
[M+H-H2O]+ 168.01192 133.1
[M+HCOO]- 230.01286 150.3
[M+CH3COO]- 244.02851 166.1
[M+Na-2H]- 205.98933 139.3
[M]+ 185.01411 133.2
[M]- 185.01521 133.2
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