CID 5364729

Allyl tiglate

Structural Information

Molecular Formula

C₈H₁₂O₂

SMILES

C/C=C(\C)/C(=O)OCC=C

InChI

InChI=1S/C8H12O2/c1-4-6-10-8(9)7(3)5-2/h4-5H,1,6H2,2-3H3/b7-5+

InChIKey

ODOZNBUSHKFCSH-FNORWQNLSA-N

Compound name

prop-2-enyl (E)-2-methylbut-2-enoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 226
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	129.9
[M+Na]+	163.072938	137.0
[M-H]-	139.076444	130.3
[M+NH4]+	158.117543	151.7
[M+K]+	179.046878	136.3
[M+H-H2O]+	123.080980	125.5
[M+HCOO]-	185.081921	152.3
[M+CH3COO]-	199.097571	174.8
[M+Na-2H]-	161.058386	133.6
[M]+	140.08317142	131.4
[M]-	140.08426858	131.4

Literature stripe

literature stripe

Patent stripe

patents stripe