CID 530323

1-penten-3-yl acetate

Structural Information

Molecular Formula

C₇H₁₂O₂

SMILES

CCC(C=C)OC(=O)C

InChI

InChI=1S/C7H12O2/c1-4-7(5-2)9-6(3)8/h4,7H,1,5H2,2-3H3

InChIKey

MRLKTTBPWZXARX-UHFFFAOYSA-N

Compound name

pent-1-en-3-yl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 37
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	127.8
[M+Na]+	151.07294	137.7
[M+NH4]+	146.11754	135.2
[M+K]+	167.04688	133.0
[M-H]-	127.07644	126.5
[M+Na-2H]-	149.05839	130.8
[M]+	128.08317	128.6
[M]-	128.08427	128.6

Literature stripe

literature stripe

Patent stripe

patents stripe