CID 3470556

Cyanomethyl quinoline-3-carboxylate

Structural Information

Molecular Formula
C12H8N2O2
SMILES
C1=CC=C2C(=C1)C=C(C=N2)C(=O)OCC#N
InChI
InChI=1S/C12H8N2O2/c13-5-6-16-12(15)10-7-9-3-1-2-4-11(9)14-8-10/h1-4,7-8H,6H2
InChIKey
VDLCZBHXVLTXDR-UHFFFAOYSA-N
Compound name
cyanomethyl quinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.05858 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.06586 149.0
[M+Na]+ 235.04780 162.2
[M+NH4]+ 230.09240 153.7
[M+K]+ 251.02174 152.2
[M-H]- 211.05130 143.6
[M+Na-2H]- 233.03325 153.2
[M]+ 212.05803 148.5
[M]- 212.05913 148.5
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.