CID 545575

Ethyl 3-hydroxypent-4-enoate

Structural Information

Molecular Formula

C₇H₁₂O₃

SMILES

CCOC(=O)CC(C=C)O

InChI

InChI=1S/C7H12O3/c1-3-6(8)5-7(9)10-4-2/h3,6,8H,1,4-5H2,2H3

InChIKey

QTFCTAJBDSTPSR-UHFFFAOYSA-N

Compound name

ethyl 3-hydroxypent-4-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 144.07864 Da
Monoisotopic Mass: 0.4
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]+	145.085916	130.8
[M+Na]+	167.067858	137.4
[M-H]-	143.071364	129.7
[M+NH4]+	162.112463	151.6
[M+K]+	183.041798	137.1
[M+H-H2O]+	127.075900	126.4
[M+HCOO]-	189.076841	151.9
[M+CH3COO]-	203.092491	172.6
[M+Na-2H]-	165.053306	134.3
[M]+	144.07809142	132.1
[M]-	144.07918858	132.1

Literature stripe

literature stripe

Patent stripe

patents stripe