CID 2732547

Mls000850816

Structural Information

Molecular Formula
C23H19NO4
SMILES
CC1=CC=C(C=C1)N2C(C3=CC=CC=C3C2=O)C(=O)C4=C(C=CC(=C4)OC)O
InChI
InChI=1S/C23H19NO4/c1-14-7-9-15(10-8-14)24-21(17-5-3-4-6-18(17)23(24)27)22(26)19-13-16(28-2)11-12-20(19)25/h3-13,21,25H,1-2H3
InChIKey
INLBTJWNEMKYDO-UHFFFAOYSA-N
Compound name
3-(2-hydroxy-5-methoxybenzoyl)-2-(4-methylphenyl)-3H-isoindol-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

2
Patents

373.1314 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.138676 188.7
[M+Na]+ 396.120618 197.4
[M-H]- 372.124124 197.7
[M+NH4]+ 391.165223 201.4
[M+K]+ 412.094558 191.8
[M+H-H2O]+ 356.128660 179.6
[M+HCOO]- 418.129601 207.5
[M+CH3COO]- 432.145251 199.2
[M+Na-2H]- 394.106066 187.9
[M]+ 373.13085142 191.0
[M]- 373.13194858 191.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe