CID 1726595

Heptyl 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindoline-5-carboxylate

Structural Information

Molecular Formula

C₂₃H₂₄ClNO₄

SMILES

CCCCCCCOC(=O)C1=CC2=C(C=C1)C(=O)N(C2=O)C3=CC(=C(C=C3)C)Cl

InChI

InChI=1S/C23H24ClNO4/c1-3-4-5-6-7-12-29-23(28)16-9-11-18-19(13-16)22(27)25(21(18)26)17-10-8-15(2)20(24)14-17/h8-11,13-14H,3-7,12H2,1-2H3

InChIKey

IDGBRBWADQGRNJ-UHFFFAOYSA-N

Compound name

heptyl 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 413.13937 Da
Monoisotopic Mass: 6.2
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]+	414.146646	199.8
[M+Na]+	436.128588	208.9
[M-H]-	412.132094	206.1
[M+NH4]+	431.173193	213.1
[M+K]+	452.102528	202.2
[M+H-H2O]+	396.136630	191.9
[M+HCOO]-	458.137571	214.4
[M+CH3COO]-	472.153221	226.0
[M+Na-2H]-	434.114036	196.7
[M]+	413.13882142	208.0
[M]-	413.13991858	208.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.