CID 52913

74039-06-8

Structural Information

Molecular Formula
C8H9NO2S
SMILES
CCSC1=C(C=NC=C1)C(=O)O
InChI
InChI=1S/C8H9NO2S/c1-2-12-7-3-4-9-5-6(7)8(10)11/h3-5H,2H2,1H3,(H,10,11)
InChIKey
NUJPIWUZPQVGHE-UHFFFAOYSA-N
Compound name
4-ethylsulfanylpyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

183.0354 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.042676 135.8
[M+Na]+ 206.024618 144.3
[M-H]- 182.028124 137.2
[M+NH4]+ 201.069223 154.4
[M+K]+ 221.998558 141.4
[M+H-H2O]+ 166.032660 129.8
[M+HCOO]- 228.033601 152.3
[M+CH3COO]- 242.049251 177.2
[M+Na-2H]- 204.010066 138.9
[M]+ 183.03485142 138.1
[M]- 183.03594858 138.1
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