CID 95989

Schembl1326711

Structural Information

Molecular Formula

C₈H₁₂O₄

SMILES

CC=CC(OC(=O)C)OC(=O)C

InChI

InChI=1S/C8H12O4/c1-4-5-8(11-6(2)9)12-7(3)10/h4-5,8H,1-3H3

InChIKey

YSKRCULMSHXOLA-UHFFFAOYSA-N

Compound name

1-acetyloxybut-2-enyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 359
Patents: 172.07356 Da
Monoisotopic Mass: 1.0
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]+	173.080836	135.8
[M+Na]+	195.062778	142.6
[M-H]-	171.066284	136.2
[M+NH4]+	190.107383	156.2
[M+K]+	211.036718	143.4
[M+H-H2O]+	155.070820	131.1
[M+HCOO]-	217.071761	157.7
[M+CH3COO]-	231.087411	179.0
[M+Na-2H]-	193.048226	138.3
[M]+	172.07301142	139.4
[M]-	172.07410858	139.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe