CID 12610509

99-67-2

Structural Information

Molecular Formula

C₈H₁₂O₂

SMILES

C=CCC(CC=C)C(=O)O

InChI

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

InChIKey

OKJQSUPURXTNME-UHFFFAOYSA-N

Compound name

2-prop-2-enylpent-4-enoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 530
Patents: 140.08372 Da
Monoisotopic Mass: 2.0
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	130.6
[M+Na]+	163.072938	137.1
[M-H]-	139.076444	129.4
[M+NH4]+	158.117543	151.5
[M+K]+	179.046878	135.4
[M+H-H2O]+	123.080980	126.4
[M+HCOO]-	185.081921	151.4
[M+CH3COO]-	199.097571	173.4
[M+Na-2H]-	161.058386	133.7
[M]+	140.08317142	130.3
[M]-	140.08426858	130.3

Literature stripe

literature stripe

Patent stripe

patents stripe