CID 787223

1,3-dioxo-2-m-tolyl-2,3-dihydro-1h-isoindole-5-carboxylic acid

Structural Information

Molecular Formula
C16H11NO4
SMILES
CC1=CC(=CC=C1)N2C(=O)C3=C(C2=O)C=C(C=C3)C(=O)O
InChI
InChI=1S/C16H11NO4/c1-9-3-2-4-11(7-9)17-14(18)12-6-5-10(16(20)21)8-13(12)15(17)19/h2-8H,1H3,(H,20,21)
InChIKey
WHMUJAYJCCNHQI-UHFFFAOYSA-N
Compound name
2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

281.06882 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.076096 160.5
[M+Na]+ 304.058038 170.7
[M-H]- 280.061544 166.7
[M+NH4]+ 299.102643 177.4
[M+K]+ 320.031978 166.2
[M+H-H2O]+ 264.066080 153.6
[M+HCOO]- 326.067021 180.8
[M+CH3COO]- 340.082671 198.9
[M+Na-2H]- 302.043486 162.0
[M]+ 281.06827142 162.1
[M]- 281.06936858 162.1
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