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]+ 255.11281 158.4
[M+Na]+ 277.09475 169.4
[M-H]- 253.09825 160.9
[M+NH4]+ 272.13935 173.7
[M+K]+ 293.06869 164.2
[M+H-H2O]+ 237.10279 144.6
[M+HCOO]- 299.10373 175.7
[M+CH3COO]- 313.11938 208.0
[M+Na-2H]- 275.08020 162.8
[M]+ 254.10498 156.6
[M]- 254.10608 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.