CID 2735001

3,4-diacetoxy-1-butene

Structural Information

Molecular Formula
C8H12O4
SMILES
CC(=O)OCC(C=C)OC(=O)C
InChI
InChI=1S/C8H12O4/c1-4-8(12-7(3)10)5-11-6(2)9/h4,8H,1,5H2,2-3H3
InChIKey
MWWXARALRVYLAE-UHFFFAOYSA-N
Compound name
2-acetyloxybut-3-enyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2550
Patents

172.07356 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.08084 135.6
[M+Na]+ 195.06278 142.3
[M-H]- 171.06628 135.9
[M+NH4]+ 190.10738 155.9
[M+K]+ 211.03672 143.1
[M+H-H2O]+ 155.07082 130.8
[M+HCOO]- 217.07176 157.4
[M+CH3COO]- 231.08741 179.7
[M+Na-2H]- 193.04823 138.1
[M]+ 172.07301 139.3
[M]- 172.07411 139.3
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