CID 506048

Chembl74433

Structural Information

Molecular Formula
C13H15NO5
SMILES
C1CC(N(C1=O)C2=CC=C(C=C2)C(=O)O)(CO)CO
InChI
InChI=1S/C13H15NO5/c15-7-13(8-16)6-5-11(17)14(13)10-3-1-9(2-4-10)12(18)19/h1-4,15-16H,5-8H2,(H,18,19)
InChIKey
MILKUDYIYHURMH-UHFFFAOYSA-N
Compound name
4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

265.09503 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.10231 157.4
[M+Na]+ 288.08425 164.4
[M-H]- 264.08775 159.1
[M+NH4]+ 283.12885 174.1
[M+K]+ 304.05819 161.2
[M+H-H2O]+ 248.09229 151.6
[M+HCOO]- 310.09323 174.5
[M+CH3COO]- 324.10888 187.7
[M+Na-2H]- 286.06970 158.5
[M]+ 265.09448 155.7
[M]- 265.09558 155.7
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