CID 3826

Ketorolac

Structural Information

Molecular Formula
C15H13NO3
SMILES
C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O
InChI
InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
InChIKey
OZWKMVRBQXNZKK-UHFFFAOYSA-N
Compound name
5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

3153
References

96022
Patents

255.08954 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.09682 157.6
[M+Na]+ 278.07876 164.9
[M-H]- 254.08226 163.1
[M+NH4]+ 273.12336 176.7
[M+K]+ 294.05270 161.4
[M+H-H2O]+ 238.08680 151.1
[M+HCOO]- 300.08774 177.8
[M+CH3COO]- 314.10339 191.7
[M+Na-2H]- 276.06421 157.7
[M]+ 255.08899 157.1
[M]- 255.09009 157.1
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