CID 9361752

878466-06-9

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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	235.053576	148.2
[M+Na]+	257.035518	164.2
[M-H]-	233.039024	154.9
[M+NH4]+	252.080123	160.8
[M+K]+	273.009458	156.9
[M+H-H2O]+	217.043560	137.8
[M+HCOO]-	279.044501	163.0
[M+CH3COO]-	293.060151	202.3
[M+Na-2H]-	255.020966	150.9
[M]+	234.04575142	149.6
[M]-	234.04684858	149.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.