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

73
Patents

215.02522 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.032496 142.1
[M+Na]+ 238.014438 151.0
[M-H]- 214.017944 143.6
[M+NH4]+ 233.059043 159.1
[M+K]+ 253.988378 148.3
[M+H-H2O]+ 198.022480 136.2
[M+HCOO]- 260.023421 157.7
[M+CH3COO]- 274.039071 180.2
[M+Na-2H]- 235.999886 146.1
[M]+ 215.02467142 145.2
[M]- 215.02576858 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