CID 5365824

Propyl crotonate

Structural Information

Molecular Formula

C₇H₁₂O₂

SMILES

CCCOC(=O)/C=C/C

InChI

InChI=1S/C7H12O2/c1-3-5-7(8)9-6-4-2/h3,5H,4,6H2,1-2H3/b5-3+

InChIKey

ZHDCHCTZRODSEN-HWKANZROSA-N

Compound name

propyl (E)-but-2-enoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 3
References: 12577
Patents: 128.08372 Da
Monoisotopic Mass: 1.8
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	126.8
[M+Na]+	151.072938	134.2
[M-H]-	127.076444	127.2
[M+NH4]+	146.117543	149.2
[M+K]+	167.046878	134.0
[M+H-H2O]+	111.080980	122.5
[M+HCOO]-	173.081921	150.3
[M+CH3COO]-	187.097571	171.8
[M+Na-2H]-	149.058386	132.3
[M]+	128.08317142	129.3
[M]-	128.08426858	129.3

Literature stripe

literature stripe

Patent stripe

patents stripe