CID 15650101

Alepramic acid

Structural Information

Molecular Formula

C₈H₁₂O₂

SMILES

C1CC(C=C1)CCC(=O)O

InChI

InChI=1S/C8H12O2/c9-8(10)6-5-7-3-1-2-4-7/h1,3,7H,2,4-6H2,(H,9,10)

InChIKey

ZKEQEKIUJNGBRM-UHFFFAOYSA-N

Compound name

3-cyclopent-2-en-1-ylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 18
Patents: 140.08372 Da
Monoisotopic Mass: 1.6
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]+	141.090996	130.4
[M+Na]+	163.072938	136.7
[M-H]-	139.076444	132.3
[M+NH4]+	158.117543	152.9
[M+K]+	179.046878	135.4
[M+H-H2O]+	123.080980	125.4
[M+HCOO]-	185.081921	152.7
[M+CH3COO]-	199.097571	170.1
[M+Na-2H]-	161.058386	134.1
[M]+	140.08317142	128.8
[M]-	140.08426858	128.8

Literature stripe

literature stripe

Patent stripe

patents stripe