CID 466896

2-bromoethyl 2-cyano-2h-quinoline-1-carboxylate

Structural Information

Molecular Formula
C13H11BrN2O2
SMILES
C1=CC=C2C(=C1)C=CC(N2C(=O)OCCBr)C#N
InChI
InChI=1S/C13H11BrN2O2/c14-7-8-18-13(17)16-11(9-15)6-5-10-3-1-2-4-12(10)16/h1-6,11H,7-8H2
InChIKey
NYUHTHOVTVTAQK-UHFFFAOYSA-N
Compound name
2-bromoethyl 2-cyano-2H-quinoline-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

306.0004 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.00768 157.1
[M+Na]+ 328.98962 170.0
[M-H]- 304.99312 160.4
[M+NH4]+ 324.03422 173.5
[M+K]+ 344.96356 157.2
[M+H-H2O]+ 288.99766 149.3
[M+HCOO]- 350.99860 173.8
[M+CH3COO]- 365.01425 209.3
[M+Na-2H]- 326.97507 163.2
[M]+ 305.99985 169.9
[M]- 306.00095 169.9
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.