CID 12361240

61830-06-6

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

25
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 137.6
[M+Na]+ 223.99880 146.9
[M-H]- 200.00230 139.3
[M+NH4]+ 219.04340 155.2
[M+K]+ 239.97274 144.5
[M+H-H2O]+ 184.00684 132.0
[M+HCOO]- 246.00778 153.6
[M+CH3COO]- 260.02343 177.2
[M+Na-2H]- 221.98425 142.1
[M]+ 201.00903 140.4
[M]- 201.01013 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

literature stripe

Patent stripe

patents stripe