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
6
Annotation Hits

279
References

25298
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 164.4
[M+Na]+ 314.05544 177.5
[M+NH4]+ 309.10004 171.1
[M+K]+ 330.02938 173.4
[M-H]- 290.05894 166.0
[M+Na-2H]- 312.04089 169.7
[M]+ 291.06567 166.8
[M]- 291.06677 166.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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