CID 38376

39985-88-1

Structural Information

Molecular Formula
C15H13NO4
SMILES
C1CCC2=C(C1)C(=O)N(C2=O)C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C15H13NO4/c17-13-11-3-1-2-4-12(11)14(18)16(13)10-7-5-9(6-8-10)15(19)20/h5-8H,1-4H2,(H,19,20)
InChIKey
DVIKCJFKHIFINX-UHFFFAOYSA-N
Compound name
4-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

271.08447 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.09175 158.7
[M+Na]+ 294.07369 166.5
[M-H]- 270.07719 163.8
[M+NH4]+ 289.11829 175.6
[M+K]+ 310.04763 162.5
[M+H-H2O]+ 254.08173 151.8
[M+HCOO]- 316.08267 176.5
[M+CH3COO]- 330.09832 195.3
[M+Na-2H]- 292.05914 159.5
[M]+ 271.08392 156.7
[M]- 271.08502 156.7
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