CID 536397

Pentanoic acid, 2,2,4-trimethyl-3-hydroxy-, isobutyl ester

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

216.17255 Da
Monoisotopic Mass

3.0
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

literature stripe

Patent stripe

patents stripe