CID 819413

6-(methylsulfanyl)pyridine-2-carboxylic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

169.01974 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.027016 131.4
[M+Na]+ 192.008958 140.2
[M-H]- 168.012464 133.0
[M+NH4]+ 187.053563 150.5
[M+K]+ 207.982898 137.6
[M+H-H2O]+ 152.017000 125.5
[M+HCOO]- 214.017941 148.1
[M+CH3COO]- 228.033591 174.2
[M+Na-2H]- 189.994406 135.0
[M]+ 169.01919142 133.3
[M]- 169.02028858 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

No literature data available for this compound.

Patent stripe

patents stripe