CID 104348

68963-18-8

Structural Information

Molecular Formula
C9H12O4
SMILES
CC(=COC(=O)C)C=COC(=O)C
InChI
InChI=1S/C9H12O4/c1-7(6-13-9(3)11)4-5-12-8(2)10/h4-6H,1-3H3
InChIKey
GJTMBEFCTBJFIH-UHFFFAOYSA-N
Compound name
(4-acetyloxy-3-methylbuta-1,3-dienyl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

184.07356 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.08084 138.9
[M+Na]+ 207.06278 145.7
[M-H]- 183.06628 139.2
[M+NH4]+ 202.10738 158.8
[M+K]+ 223.03672 145.6
[M+H-H2O]+ 167.07082 134.1
[M+HCOO]- 229.07176 160.7
[M+CH3COO]- 243.08741 180.4
[M+Na-2H]- 205.04823 141.0
[M]+ 184.07301 142.2
[M]- 184.07411 142.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe