CID 39299

Clopirac

Structural Information

Molecular Formula

C₁₄H₁₄ClNO₂

SMILES

CC1=CC(=C(N1C2=CC=C(C=C2)Cl)C)CC(=O)O

InChI

InChI=1S/C14H14ClNO2/c1-9-7-11(8-14(17)18)10(2)16(9)13-5-3-12(15)4-6-13/h3-7H,8H2,1-2H3,(H,17,18)

InChIKey

SJCRQMUYEQHNTC-UHFFFAOYSA-N

Compound name

2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 11
References: 7401
Patents: 263.07132 Da
Monoisotopic Mass: 3.2
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]+	264.078596	157.4
[M+Na]+	286.060538	167.9
[M-H]-	262.064044	162.4
[M+NH4]+	281.105143	175.4
[M+K]+	302.034478	162.4
[M+H-H2O]+	246.068580	151.3
[M+HCOO]-	308.069521	174.8
[M+CH3COO]-	322.085171	194.4
[M+Na-2H]-	284.045986	158.0
[M]+	263.07077142	161.1
[M]-	263.07186858	161.1

Literature stripe

literature stripe

Patent stripe

patents stripe