CID 692331

3-(2,5-dioxopyrrolidin-1-yl)benzoic acid

Structural Information

Molecular Formula
C11H9NO4
SMILES
C1CC(=O)N(C1=O)C2=CC=CC(=C2)C(=O)O
InChI
InChI=1S/C11H9NO4/c13-9-4-5-10(14)12(9)8-3-1-2-7(6-8)11(15)16/h1-3,6H,4-5H2,(H,15,16)
InChIKey
BEQRYKGDEGNALQ-UHFFFAOYSA-N
Compound name
3-(2,5-dioxopyrrolidin-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

7
Patents

219.05316 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.060436 143.8
[M+Na]+ 242.042378 152.1
[M-H]- 218.045884 148.4
[M+NH4]+ 237.086983 161.8
[M+K]+ 258.016318 149.5
[M+H-H2O]+ 202.050420 137.3
[M+HCOO]- 264.051361 164.7
[M+CH3COO]- 278.067011 183.8
[M+Na-2H]- 240.027826 145.4
[M]+ 219.05261142 142.6
[M]- 219.05370858 142.6
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