CID 5733

Zomepirac

Structural Information

Molecular Formula

C₁₅H₁₄ClNO₃

SMILES

CC1=C(N(C(=C1)CC(=O)O)C)C(=O)C2=CC=C(C=C2)Cl

InChI

InChI=1S/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19)

InChIKey

ZXVNMYWKKDOREA-UHFFFAOYSA-N

Compound name

2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 280
References: 27087
Patents: 291.06622 Da
Monoisotopic Mass: 2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	292.073496	163.3
[M+Na]+	314.055438	173.2
[M-H]-	290.058944	168.3
[M+NH4]+	309.100043	179.8
[M+K]+	330.029378	168.0
[M+H-H2O]+	274.063480	157.1
[M+HCOO]-	336.064421	179.8
[M+CH3COO]-	350.080071	199.6
[M+Na-2H]-	312.040886	162.4
[M]+	291.06567142	167.5
[M]-	291.06676858	167.5

Literature stripe

literature stripe

Patent stripe

patents stripe