CID 15959189

Chembl212622

Structural Information

Molecular Formula

C₁₅H₁₅ClN₂O

SMILES

CCCCC12CC1(C(=O)NC3=C2C=C(C=C3)Cl)C#N

InChI

InChI=1S/C15H15ClN2O/c1-2-3-6-14-8-15(14,9-17)13(19)18-12-5-4-10(16)7-11(12)14/h4-5,7H,2-3,6,8H2,1H3,(H,18,19)

InChIKey

RLPQCZRRUVMDKL-UHFFFAOYSA-N

Compound name

7b-butyl-6-chloro-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 274.08728 Da
Monoisotopic Mass: 3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	275.094556	161.4
[M+Na]+	297.076498	180.1
[M-H]-	273.080004	166.3
[M+NH4]+	292.121103	178.2
[M+K]+	313.050438	167.8
[M+H-H2O]+	257.084540	153.4
[M+HCOO]-	319.085481	173.0
[M+CH3COO]-	333.101131	173.2
[M+Na-2H]-	295.061946	169.4
[M]+	274.08673142	162.8
[M]-	274.08782858	162.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.