CID 16226831

4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoic acid

Structural Information

Molecular Formula
C12H11NO4
SMILES
C1CC(=O)N(C1=O)CC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C12H11NO4/c14-10-5-6-11(15)13(10)7-8-1-3-9(4-2-8)12(16)17/h1-4H,5-7H2,(H,16,17)
InChIKey
CZYMXZWZYTZRRF-UHFFFAOYSA-N
Compound name
4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

233.0688 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.07608 148.4
[M+Na]+ 256.05802 156.3
[M-H]- 232.06152 152.8
[M+NH4]+ 251.10262 165.8
[M+K]+ 272.03196 153.4
[M+H-H2O]+ 216.06606 141.7
[M+HCOO]- 278.06700 169.0
[M+CH3COO]- 292.08265 186.8
[M+Na-2H]- 254.04347 149.5
[M]+ 233.06825 147.6
[M]- 233.06935 147.6
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