CID 53429572

1186663-27-3

Structural Information

Molecular Formula
C7H7NO4S
SMILES
CS(=O)(=O)C1=NC=CC(=C1)C(=O)O
InChI
InChI=1S/C7H7NO4S/c1-13(11,12)6-4-5(7(9)10)2-3-8-6/h2-4H,1H3,(H,9,10)
InChIKey
SSTWSIYWXZCTEW-UHFFFAOYSA-N
Compound name
2-methylsulfonylpyridine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

201.00958 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.016856 137.6
[M+Na]+ 223.998798 146.9
[M-H]- 200.002304 139.3
[M+NH4]+ 219.043403 155.2
[M+K]+ 239.972738 144.5
[M+H-H2O]+ 184.006840 132.0
[M+HCOO]- 246.007781 153.6
[M+CH3COO]- 260.023431 177.2
[M+Na-2H]- 221.984246 142.1
[M]+ 201.00903142 140.4
[M]- 201.01012858 140.4
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