CID 30860

Tesicam

Structural Information

Molecular Formula

C₁₆H₁₁ClN₂O₃

SMILES

C1=CC=C2C(=C1)C(C(=O)NC2=O)C(=O)NC3=CC=C(C=C3)Cl

InChI

InChI=1S/C16H11ClN2O3/c17-9-5-7-10(8-6-9)18-15(21)13-11-3-1-2-4-12(11)14(20)19-16(13)22/h1-8,13H,(H,18,21)(H,19,20,22)

InChIKey

HWCORKBTTGTRDY-UHFFFAOYSA-N

Compound name

N-(4-chlorophenyl)-1,3-dioxo-4H-isoquinoline-4-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3880
Patents: 314.0458 Da
Monoisotopic Mass: 2.4
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]+	315.05308	167.8
[M+Na]+	337.03502	176.4
[M-H]-	313.03852	172.8
[M+NH4]+	332.07962	181.8
[M+K]+	353.00896	169.8
[M+H-H2O]+	297.04306	160.3
[M+HCOO]-	359.04400	182.2
[M+CH3COO]-	373.05965	204.3
[M+Na-2H]-	335.02047	171.8
[M]+	314.04525	166.9
[M]-	314.04635	166.9

Literature stripe

literature stripe

Patent stripe

patents stripe