CID 3470556

25283-64-1

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]+ 213.065856 146.6
[M+Na]+ 235.047798 157.2
[M-H]- 211.051304 148.8
[M+NH4]+ 230.092403 162.8
[M+K]+ 251.021738 152.4
[M+H-H2O]+ 195.055840 132.8
[M+HCOO]- 257.056781 164.7
[M+CH3COO]- 271.072431 197.9
[M+Na-2H]- 233.033246 153.7
[M]+ 212.05803142 143.1
[M]- 212.05912858 143.1
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.