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

29
Patents

169.01974 Da
Monoisotopic Mass

1.6
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

No literature data available for this compound.

Patent stripe

patents stripe