CID 853660

99541-05-6

Structural Information

Molecular Formula

C₁₆H₁₁ClN₂O₂

SMILES

C1=CC=C(C=C1)NC(=O)OC2=C3C(=C(C=C2)Cl)C=CC=N3

InChI

InChI=1S/C16H11ClN2O2/c17-13-8-9-14(15-12(13)7-4-10-18-15)21-16(20)19-11-5-2-1-3-6-11/h1-10H,(H,19,20)

InChIKey

KGYKIUCHGZYUHP-UHFFFAOYSA-N

Compound name

(5-chloroquinolin-8-yl) N-phenylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 5
Patents: 298.0509 Da
Monoisotopic Mass: 4.4
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]+	299.05818	164.4
[M+Na]+	321.04012	173.3
[M-H]-	297.04362	170.6
[M+NH4]+	316.08472	179.6
[M+K]+	337.01406	167.5
[M+H-H2O]+	281.04816	156.0
[M+HCOO]-	343.04910	182.6
[M+CH3COO]-	357.06475	176.1
[M+Na-2H]-	319.02557	172.1
[M]+	298.05035	167.2
[M]-	298.05145	167.2

Literature stripe

literature stripe

Patent stripe

patents stripe