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

5
Annotation Hits: 0
References: 13222
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]+	129.090996	126.9
[M+Na]+	151.072938	134.1
[M-H]-	127.076444	127.4
[M+NH4]+	146.117543	149.3
[M+K]+	167.046878	134.4
[M+H-H2O]+	111.080980	122.7
[M+HCOO]-	173.081921	149.4
[M+CH3COO]-	187.097571	172.7
[M+Na-2H]-	149.058386	131.2
[M]+	128.08317142	128.7
[M]-	128.08426858	128.7

Literature stripe

literature stripe

Patent stripe

patents stripe