CID 100937

2-methylbut-2-ene-1,4-diyl diacetate

Structural Information

Molecular Formula
C9H14O4
SMILES
CC(=CCOC(=O)C)COC(=O)C
InChI
InChI=1S/C9H14O4/c1-7(6-13-9(3)11)4-5-12-8(2)10/h4H,5-6H2,1-3H3
InChIKey
LJPNEMAMFITRSO-UHFFFAOYSA-N
Compound name
(4-acetyloxy-3-methylbut-2-enyl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

186.0892 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.096476 140.5
[M+Na]+ 209.078418 147.0
[M-H]- 185.081924 140.7
[M+NH4]+ 204.123023 160.4
[M+K]+ 225.052358 147.5
[M+H-H2O]+ 169.086460 135.6
[M+HCOO]- 231.087401 162.1
[M+CH3COO]- 245.103051 182.0
[M+Na-2H]- 207.063866 142.5
[M]+ 186.08865142 144.6
[M]- 186.08974858 144.6
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