CID 246499

4-(1,3-dioxo-2,3-dihydro-1h-isoindol-2-yl)benzoic acid

Structural Information

Molecular Formula
C15H9NO4
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C15H9NO4/c17-13-11-3-1-2-4-12(11)14(18)16(13)10-7-5-9(6-8-10)15(19)20/h1-8H,(H,19,20)
InChIKey
HBXCMGPWVGKNRS-UHFFFAOYSA-N
Compound name
4-(1,3-dioxoisoindol-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

112
Patents

267.05316 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.06044 156.1
[M+Na]+ 290.04238 165.9
[M-H]- 266.04588 162.1
[M+NH4]+ 285.08698 173.3
[M+K]+ 306.01632 161.6
[M+H-H2O]+ 250.05042 149.1
[M+HCOO]- 312.05136 176.8
[M+CH3COO]- 326.06701 194.6
[M+Na-2H]- 288.02783 158.9
[M]+ 267.05261 157.0
[M]- 267.05371 157.0
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