CID 9361752

3-cyano-6-cyclopropyl-2-(methylsulfanyl)pyridine-4-carboxylic acid

Structural Information

Molecular Formula
C11H10N2O2S
SMILES
CSC1=C(C(=CC(=N1)C2CC2)C(=O)O)C#N
InChI
InChI=1S/C11H10N2O2S/c1-16-10-8(5-12)7(11(14)15)4-9(13-10)6-2-3-6/h4,6H,2-3H2,1H3,(H,14,15)
InChIKey
XWFRSQOPUQMYFX-UHFFFAOYSA-N
Compound name
3-cyano-6-cyclopropyl-2-methylsulfanylpyridine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.0463 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.05358 148.2
[M+Na]+ 257.03552 164.2
[M-H]- 233.03902 154.9
[M+NH4]+ 252.08012 160.8
[M+K]+ 273.00946 156.9
[M+H-H2O]+ 217.04356 137.8
[M+HCOO]- 279.04450 163.0
[M+CH3COO]- 293.06015 202.3
[M+Na-2H]- 255.02097 150.9
[M]+ 234.04575 149.6
[M]- 234.04685 149.6
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

No patent data available for this compound.