CID 16227694

Ethyl 2-(cyanomethyl)-4-methylquinoline-3-carboxylate

Structural Information

Molecular Formula
C15H14N2O2
SMILES
CCOC(=O)C1=C(C2=CC=CC=C2N=C1CC#N)C
InChI
InChI=1S/C15H14N2O2/c1-3-19-15(18)14-10(2)11-6-4-5-7-12(11)17-13(14)8-9-16/h4-7H,3,8H2,1-2H3
InChIKey
NWEQJKBEJLDPPZ-UHFFFAOYSA-N
Compound name
ethyl 2-(cyanomethyl)-4-methylquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.10553 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.112806 158.4
[M+Na]+ 277.094748 169.4
[M-H]- 253.098254 160.9
[M+NH4]+ 272.139353 173.7
[M+K]+ 293.068688 164.2
[M+H-H2O]+ 237.102790 144.6
[M+HCOO]- 299.103731 175.7
[M+CH3COO]- 313.119381 208.0
[M+Na-2H]- 275.080196 162.8
[M]+ 254.10498142 156.6
[M]- 254.10607858 156.6
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.