CID 40175128

2378501-33-6

Structural Information

Molecular Formula
C9H11NO5S
SMILES
C1=CC(=C[N+](=C1)[O-])CS(=O)(=O)CCC(=O)O
InChI
InChI=1S/C9H11NO5S/c11-9(12)3-5-16(14,15)7-8-2-1-4-10(13)6-8/h1-2,4,6H,3,5,7H2,(H,11,12)
InChIKey
SCJLVPAFZOWZFK-UHFFFAOYSA-N
Compound name
3-[(1-oxidopyridin-1-ium-3-yl)methylsulfonyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.0358 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.04308 149.8
[M+Na]+ 268.02502 157.1
[M-H]- 244.02852 149.8
[M+NH4]+ 263.06962 164.3
[M+K]+ 283.99896 149.1
[M+H-H2O]+ 228.03306 148.5
[M+HCOO]- 290.03400 164.5
[M+CH3COO]- 304.04965 174.6
[M+Na-2H]- 266.01047 155.6
[M]+ 245.03525 150.2
[M]- 245.03635 150.2
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.