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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.14665 199.8
[M+Na]+ 436.12859 208.9
[M-H]- 412.13209 206.1
[M+NH4]+ 431.17319 213.1
[M+K]+ 452.10253 202.2
[M+H-H2O]+ 396.13663 191.9
[M+HCOO]- 458.13757 214.4
[M+CH3COO]- 472.15322 226.0
[M+Na-2H]- 434.11404 196.7
[M]+ 413.13882 208.0
[M]- 413.13992 208.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.