CID 734887

420101-13-9

Structural Information

Molecular Formula
C16H11NO4
SMILES
CC1=C(C=C(C=C1)C(=O)O)N2C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C16H11NO4/c1-9-6-7-10(16(20)21)8-13(9)17-14(18)11-4-2-3-5-12(11)15(17)19/h2-8H,1H3,(H,20,21)
InChIKey
ANMZERJXLKKHDQ-UHFFFAOYSA-N
Compound name
3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

281.06882 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.07610 162.2
[M+Na]+ 304.05804 175.6
[M+NH4]+ 299.10264 169.0
[M+K]+ 320.03198 171.7
[M-H]- 280.06154 164.3
[M+Na-2H]- 302.04349 167.3
[M]+ 281.06827 164.5
[M]- 281.06937 164.5
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

patents stripe