CID 53429613

2825005-93-2

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

83
Patents

201.00958 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.01686 140.1
[M+Na]+ 223.99880 150.9
[M+NH4]+ 219.04340 146.3
[M+K]+ 239.97274 145.8
[M-H]- 200.00230 138.8
[M+Na-2H]- 221.98425 144.5
[M]+ 201.00903 141.5
[M]- 201.01013 141.5
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