CID 10825475

3-(4-chlorophenyl)-4-(1h-pyrrol-1-yl)butanoic acid

Structural Information

Molecular Formula

C₁₄H₁₄ClNO₂

SMILES

C1=CN(C=C1)CC(CC(=O)O)C2=CC=C(C=C2)Cl

InChI

InChI=1S/C14H14ClNO2/c15-13-5-3-11(4-6-13)12(9-14(17)18)10-16-7-1-2-8-16/h1-8,12H,9-10H2,(H,17,18)

InChIKey

WYOSTIMAWGMEOL-UHFFFAOYSA-N

Compound name

3-(4-chlorophenyl)-4-pyrrol-1-ylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 263.07132 Da
Monoisotopic Mass: 2.5
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	158.7
[M+Na]+	286.060538	166.1
[M-H]-	262.064044	162.6
[M+NH4]+	281.105143	175.6
[M+K]+	302.034478	160.9
[M+H-H2O]+	246.068580	151.7
[M+HCOO]-	308.069521	175.0
[M+CH3COO]-	322.085171	191.7
[M+Na-2H]-	284.045986	160.1
[M]+	263.07077142	160.6
[M]-	263.07186858	160.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.