CID 554985

3-[(1,3-dioxo-2,3-dihydro-1h-isoindol-2-yl)methyl]benzoic acid

Structural Information

Molecular Formula
C16H11NO4
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CC3=CC(=CC=C3)C(=O)O
InChI
InChI=1S/C16H11NO4/c18-14-12-6-1-2-7-13(12)15(19)17(14)9-10-4-3-5-11(8-10)16(20)21/h1-8H,9H2,(H,20,21)
InChIKey
ZUWJKVVWOLYFRK-UHFFFAOYSA-N
Compound name
3-[(1,3-dioxoisoindol-2-yl)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

8
Patents

281.06882 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.07610 160.8
[M+Na]+ 304.05804 170.1
[M-H]- 280.06154 166.6
[M+NH4]+ 299.10264 177.4
[M+K]+ 320.03198 165.6
[M+H-H2O]+ 264.06608 153.6
[M+HCOO]- 326.06702 181.1
[M+CH3COO]- 340.08267 197.6
[M+Na-2H]- 302.04349 163.0
[M]+ 281.06827 162.0
[M]- 281.06937 162.0
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