CID 5354359

Isopropyl crotonate

Structural Information

Molecular Formula

C₇H₁₂O₂

SMILES

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

InChI

InChI=1S/C7H12O2/c1-4-5-7(8)9-6(2)3/h4-6H,1-3H3/b5-4+

InChIKey

AABBHSMFGKYLKE-SNAWJCMRSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 24561
Patents: 128.08372 Da
Monoisotopic Mass: 1.7
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]+	129.09100	128.0
[M+Na]+	151.07294	137.9
[M+NH4]+	146.11754	135.3
[M+K]+	167.04688	133.2
[M-H]-	127.07644	126.7
[M+Na-2H]-	149.05839	131.0
[M]+	128.08317	128.7
[M]-	128.08427	128.7

Literature stripe

literature stripe

Patent stripe

patents stripe