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

38
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

No literature data available for this compound.

Patent stripe

patents stripe