CID 198126

Mcn 2891

Structural Information

Molecular Formula

C₁₆H₁₆ClNO₃

SMILES

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

InChI

InChI=1S/C16H16ClNO3/c1-9-8-13(10(2)16(20)21)18(3)14(9)15(19)11-4-6-12(17)7-5-11/h4-8,10H,1-3H3,(H,20,21)

InChIKey

IBQAJEYJKSRNHK-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 305.08188 Da
Monoisotopic Mass: 3.4
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]+	306.08916	167.1
[M+Na]+	328.07110	176.3
[M-H]-	304.07460	172.1
[M+NH4]+	323.11570	183.0
[M+K]+	344.04504	171.4
[M+H-H2O]+	288.07914	161.0
[M+HCOO]-	350.08008	182.3
[M+CH3COO]-	364.09573	203.5
[M+Na-2H]-	326.05655	164.6
[M]+	305.08133	171.2
[M]-	305.08243	171.2

Literature stripe

literature stripe

Patent stripe

patents stripe