CID 262400

2-(methylthio)nicotinic acid

Structural Information

Molecular Formula
C7H7NO2S
SMILES
CSC1=C(C=CC=N1)C(=O)O
InChI
InChI=1S/C7H7NO2S/c1-11-6-5(7(9)10)3-2-4-8-6/h2-4H,1H3,(H,9,10)
InChIKey
COPSJQVPEUUOKY-UHFFFAOYSA-N
Compound name
2-methylsulfanylpyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

318
Patents

169.01974 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.02702 131.4
[M+Na]+ 192.00896 140.2
[M-H]- 168.01246 133.0
[M+NH4]+ 187.05356 150.5
[M+K]+ 207.98290 137.6
[M+H-H2O]+ 152.01700 125.5
[M+HCOO]- 214.01794 148.1
[M+CH3COO]- 228.03359 174.2
[M+Na-2H]- 189.99441 135.0
[M]+ 169.01919 133.3
[M]- 169.02029 133.3
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