CID 5324872

Trans,trans-1,4-diacetoxy-1,3-butadiene

Structural Information

Molecular Formula
C8H10O4
SMILES
CC(=O)O/C=C/C=C/OC(=O)C
InChI
InChI=1S/C8H10O4/c1-7(9)11-5-3-4-6-12-8(2)10/h3-6H,1-2H3/b5-3+,6-4+
InChIKey
XBRCQTOOSIDDOJ-GGWOSOGESA-N
Compound name
[(1E,3E)-4-acetyloxybuta-1,3-dienyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

87
Patents

170.0579 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.065176 134.3
[M+Na]+ 193.047118 141.7
[M-H]- 169.050624 134.7
[M+NH4]+ 188.091723 154.8
[M+K]+ 209.021058 141.4
[M+H-H2O]+ 153.055160 129.6
[M+HCOO]- 215.056101 157.4
[M+CH3COO]- 229.071751 176.5
[M+Na-2H]- 191.032566 138.1
[M]+ 170.05735142 137.9
[M]- 170.05844858 137.9
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