CID 15959193

Chembl213513

Structural Information

Molecular Formula
C18H19ClN2O3
SMILES
CCCCC12CC1(C(=O)NC3=C2C=C(C=C3)Cl)C(=O)OCCC#N
InChI
InChI=1S/C18H19ClN2O3/c1-2-3-7-17-11-18(17,16(23)24-9-4-8-20)15(22)21-14-6-5-12(19)10-13(14)17/h5-6,10H,2-4,7,9,11H2,1H3,(H,21,22)
InChIKey
VCWUNSLHQRJTST-UHFFFAOYSA-N
Compound name
2-cyanoethyl 7b-butyl-6-chloro-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

346.10843 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.11571 178.0
[M+Na]+ 369.09765 195.3
[M-H]- 345.10115 182.4
[M+NH4]+ 364.14225 192.1
[M+K]+ 385.07159 183.3
[M+H-H2O]+ 329.10569 170.0
[M+HCOO]- 391.10663 188.2
[M+CH3COO]- 405.12228 219.8
[M+Na-2H]- 367.08310 183.9
[M]+ 346.10788 181.8
[M]- 346.10898 181.8
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.