CID 5367745

Isopropyl tiglate

Structural Information

Molecular Formula

C₈H₁₄O₂

SMILES

C/C=C(\C)/C(=O)OC(C)C

InChI

InChI=1S/C8H14O2/c1-5-7(4)8(9)10-6(2)3/h5-6H,1-4H3/b7-5+

InChIKey

VUPBIVVRPJDWNW-FNORWQNLSA-N

Compound name

propan-2-yl (E)-2-methylbut-2-enoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 135
Patents: 142.09938 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]+	143.10666	131.5
[M+Na]+	165.08860	138.1
[M-H]-	141.09210	131.9
[M+NH4]+	160.13320	153.3
[M+K]+	181.06254	138.5
[M+H-H2O]+	125.09664	127.2
[M+HCOO]-	187.09758	152.7
[M+CH3COO]-	201.11323	176.6
[M+Na-2H]-	163.07405	134.0
[M]+	142.09883	133.0
[M]-	142.09993	133.0

Literature stripe

literature stripe

Patent stripe

patents stripe