CID 90258476

1421953-17-4

Structural Information

Molecular Formula
C8H9NO4S
SMILES
CCS(=O)(=O)C1=C(N=CC=C1)C(=O)O
InChI
InChI=1S/C8H9NO4S/c1-2-14(12,13)6-4-3-5-9-7(6)8(10)11/h3-5H,2H2,1H3,(H,10,11)
InChIKey
OZFYEDXYDBRDRC-UHFFFAOYSA-N
Compound name
3-ethylsulfonylpyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

80
Patents

215.02522 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.03250 142.1
[M+Na]+ 238.01444 151.0
[M-H]- 214.01794 143.6
[M+NH4]+ 233.05904 159.1
[M+K]+ 253.98838 148.3
[M+H-H2O]+ 198.02248 136.2
[M+HCOO]- 260.02342 157.7
[M+CH3COO]- 274.03907 180.2
[M+Na-2H]- 235.99989 146.1
[M]+ 215.02467 145.2
[M]- 215.02577 145.2
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

patents stripe