CID 330737

Mls003115987

Structural Information

Molecular Formula

C₁₇H₁₃ClN₂O₂

SMILES

CC1=CC(=CC=C1)NC(=O)OC2=C3C(=C(C=C2)Cl)C=CC=N3

InChI

InChI=1S/C17H13ClN2O2/c1-11-4-2-5-12(10-11)20-17(21)22-15-8-7-14(18)13-6-3-9-19-16(13)15/h2-10H,1H3,(H,20,21)

InChIKey

ZSNNWWCYPHKCFH-UHFFFAOYSA-N

Compound name

(5-chloroquinolin-8-yl) N-(3-methylphenyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 0
Patents: 312.06656 Da
Monoisotopic Mass: 4.3
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]+	313.07384	169.5
[M+Na]+	335.05578	178.9
[M-H]-	311.05928	175.9
[M+NH4]+	330.10038	184.4
[M+K]+	351.02972	172.9
[M+H-H2O]+	295.06382	161.1
[M+HCOO]-	357.06476	187.3
[M+CH3COO]-	371.08041	181.1
[M+Na-2H]-	333.04123	175.8
[M]+	312.06601	173.0
[M]-	312.06711	173.0

Literature stripe

literature stripe

Patent stripe

patents stripe