CID 91803

1,1,4,4-tetramethylbutane-1,4-diyl diacetate

Structural Information

Molecular Formula
C12H22O4
SMILES
CC(=O)OC(C)(C)CCC(C)(C)OC(=O)C
InChI
InChI=1S/C12H22O4/c1-9(13)15-11(3,4)7-8-12(5,6)16-10(2)14/h7-8H2,1-6H3
InChIKey
JLERQYVUVOLBLH-UHFFFAOYSA-N
Compound name
(5-acetyloxy-2,5-dimethylhexan-2-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

230.15181 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.159086 153.0
[M+Na]+ 253.141028 159.0
[M-H]- 229.144534 153.3
[M+NH4]+ 248.185633 171.5
[M+K]+ 269.114968 159.8
[M+H-H2O]+ 213.149070 148.9
[M+HCOO]- 275.150011 171.4
[M+CH3COO]- 289.165661 192.4
[M+Na-2H]- 251.126476 156.7
[M]+ 230.15126142 158.8
[M]- 230.15235858 158.8
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