CID 524263

1-hexanol, 5-methyl-2-(1-methylethyl)-, acetate

Structural Information

Molecular Formula
C12H24O2
SMILES
CC(C)CCC(COC(=O)C)C(C)C
InChI
InChI=1S/C12H24O2/c1-9(2)6-7-12(10(3)4)8-14-11(5)13/h9-10,12H,6-8H2,1-5H3
InChIKey
QLFSGYMLVZGFJT-UHFFFAOYSA-N
Compound name
(5-methyl-2-propan-2-ylhexyl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

84
Patents

200.17763 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.18491 151.9
[M+Na]+ 223.16685 156.3
[M-H]- 199.17035 151.6
[M+NH4]+ 218.21145 171.3
[M+K]+ 239.14079 156.7
[M+H-H2O]+ 183.17489 146.8
[M+HCOO]- 245.17583 170.5
[M+CH3COO]- 259.19148 191.1
[M+Na-2H]- 221.15230 150.9
[M]+ 200.17708 155.1
[M]- 200.17818 155.1
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