CID 79006954

14440-97-2

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

142
Patents

183.0354 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.04268 135.8
[M+Na]+ 206.02462 144.3
[M-H]- 182.02812 137.2
[M+NH4]+ 201.06922 154.4
[M+K]+ 221.99856 141.4
[M+H-H2O]+ 166.03266 129.8
[M+HCOO]- 228.03360 152.3
[M+CH3COO]- 242.04925 177.2
[M+Na-2H]- 204.01007 138.9
[M]+ 183.03485 138.1
[M]- 183.03595 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