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

26964
Patents

291.06622 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.07350 163.3
[M+Na]+ 314.05544 173.2
[M-H]- 290.05894 168.3
[M+NH4]+ 309.10004 179.8
[M+K]+ 330.02938 168.0
[M+H-H2O]+ 274.06348 157.1
[M+HCOO]- 336.06442 179.8
[M+CH3COO]- 350.08007 199.6
[M+Na-2H]- 312.04089 162.4
[M]+ 291.06567 167.5
[M]- 291.06677 167.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.