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
2
Annotation Hits

0
References

17
Patents

184.07356 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.080836 138.9
[M+Na]+ 207.062778 145.7
[M-H]- 183.066284 139.2
[M+NH4]+ 202.107383 158.8
[M+K]+ 223.036718 145.6
[M+H-H2O]+ 167.070820 134.1
[M+HCOO]- 229.071761 160.7
[M+CH3COO]- 243.087411 180.4
[M+Na-2H]- 205.048226 141.0
[M]+ 184.07301142 142.2
[M]- 184.07410858 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