CID 591734

2-(ethylthio)nicotinic acid

Structural Information

Molecular Formula
C8H9NO2S
SMILES
CCSC1=C(C=CC=N1)C(=O)O
InChI
InChI=1S/C8H9NO2S/c1-2-12-7-6(8(10)11)4-3-5-9-7/h3-5H,2H2,1H3,(H,10,11)
InChIKey
LYHPPDODTUEXAN-UHFFFAOYSA-N
Compound name
2-ethylsulfanylpyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

183.0354 Da
Monoisotopic Mass

1.6
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

literature stripe

Patent stripe

patents stripe