CID 14178880

Chembl116111

Structural Information

Molecular Formula

C₈H₁₂O₂

SMILES

CC/C=C(\C=C\C)/C(=O)O

InChI

InChI=1S/C8H12O2/c1-3-5-7(6-4-2)8(9)10/h3,5-6H,4H2,1-2H3,(H,9,10)/b5-3+,7-6+

InChIKey

KFKPLKATEHNYRP-TWTPFVCWSA-N

Compound name

(E)-2-[(E)-prop-1-enyl]pent-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 140.08372 Da
Monoisotopic Mass: 2.1
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	131.0
[M+Na]+	163.072938	137.7
[M-H]-	139.076444	129.9
[M+NH4]+	158.117543	152.1
[M+K]+	179.046878	136.0
[M+H-H2O]+	123.080980	126.8
[M+HCOO]-	185.081921	151.9
[M+CH3COO]-	199.097571	172.0
[M+Na-2H]-	161.058386	134.1
[M]+	140.08317142	130.5
[M]-	140.08426858	130.5

Literature stripe

literature stripe

Patent stripe

patents stripe