CID 16205891

Schembl308148

Structural Information

Molecular Formula
C12H24O3
SMILES
CC(C)CC(C)(C)C(O)OC(=O)C(C)C
InChI
InChI=1S/C12H24O3/c1-8(2)7-12(5,6)11(14)15-10(13)9(3)4/h8-9,11,14H,7H2,1-6H3
InChIKey
ISJNRPUVOCDJQF-UHFFFAOYSA-N
Compound name
(1-hydroxy-2,2,4-trimethylpentyl) 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

508
Patents

216.17255 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.179826 153.3
[M+Na]+ 239.161768 157.6
[M-H]- 215.165274 151.8
[M+NH4]+ 234.206373 171.4
[M+K]+ 255.135708 158.2
[M+H-H2O]+ 199.169810 149.0
[M+HCOO]- 261.170751 169.2
[M+CH3COO]- 275.186401 190.8
[M+Na-2H]- 237.147216 152.7
[M]+ 216.17200142 155.6
[M]- 216.17309858 155.6
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