CID 3082630

P-hydroxyketorolac

Structural Information

Molecular Formula
C15H13NO4
SMILES
C1CN2C(=CC=C2C(=O)C3=CC=C(C=C3)O)C1C(=O)O
InChI
InChI=1S/C15H13NO4/c17-10-3-1-9(2-4-10)14(18)13-6-5-12-11(15(19)20)7-8-16(12)13/h1-6,11,17H,7-8H2,(H,19,20)
InChIKey
PIQMOWBWPFGZMW-UHFFFAOYSA-N
Compound name
5-(4-hydroxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

8
Patents

271.08447 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.09175 160.1
[M+Na]+ 294.07369 167.7
[M-H]- 270.07719 164.7
[M+NH4]+ 289.11829 178.1
[M+K]+ 310.04763 164.1
[M+H-H2O]+ 254.08173 154.2
[M+HCOO]- 316.08267 178.9
[M+CH3COO]- 330.09832 192.7
[M+Na-2H]- 292.05914 159.4
[M]+ 271.08392 159.7
[M]- 271.08502 159.7
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