CID 476606

Chloromethyl 2-cyano-2h-quinoline-1-carboxylate

Structural Information

Molecular Formula
C12H9ClN2O2
SMILES
C1=CC=C2C(=C1)C=CC(N2C(=O)OCCl)C#N
InChI
InChI=1S/C12H9ClN2O2/c13-8-17-12(16)15-10(7-14)6-5-9-3-1-2-4-11(9)15/h1-6,10H,8H2
InChIKey
ADJGVFYBGGSJAY-UHFFFAOYSA-N
Compound name
chloromethyl 2-cyano-2H-quinoline-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

248.03525 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.042526 152.3
[M+Na]+ 271.024468 163.8
[M-H]- 247.027974 154.5
[M+NH4]+ 266.069073 168.4
[M+K]+ 286.998408 157.5
[M+H-H2O]+ 231.032510 139.6
[M+HCOO]- 293.033451 165.2
[M+CH3COO]- 307.049101 201.9
[M+Na-2H]- 269.009916 157.6
[M]+ 248.03470142 149.8
[M]- 248.03579858 149.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.