CID 643799

(2z)-but-2-ene-1,4-diyl diacetate

Structural Information

Molecular Formula
C8H12O4
SMILES
CC(=O)OC/C=C\COC(=O)C
InChI
InChI=1S/C8H12O4/c1-7(9)11-5-3-4-6-12-8(2)10/h3-4H,5-6H2,1-2H3/b4-3-
InChIKey
VZUAUHWZIKOMFC-ARJAWSKDSA-N
Compound name
[(Z)-4-acetyloxybut-2-enyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

868
Patents

172.07356 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.08084 135.9
[M+Na]+ 195.06278 142.9
[M-H]- 171.06628 136.1
[M+NH4]+ 190.10738 156.3
[M+K]+ 211.03672 143.2
[M+H-H2O]+ 155.07082 131.0
[M+HCOO]- 217.07176 158.7
[M+CH3COO]- 231.08741 178.1
[M+Na-2H]- 193.04823 139.6
[M]+ 172.07301 140.2
[M]- 172.07411 140.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe