CID 3020765

3-hydroxy-2,2-dimethylhexyl isobutyrate

Structural Information

Molecular Formula

C₁₂H₂₄O₃

SMILES

CCCC(C(C)(C)COC(=O)C(C)C)O

InChI

InChI=1S/C12H24O3/c1-6-7-10(13)12(4,5)8-15-11(14)9(2)3/h9-10,13H,6-8H2,1-5H3

InChIKey

SXOJZWDUTDGRBI-UHFFFAOYSA-N

Compound name

(3-hydroxy-2,2-dimethylhexyl) 2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 216.17255 Da
Monoisotopic Mass: 3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	217.179826	154.1
[M+Na]+	239.161768	158.7
[M-H]-	215.165274	152.6
[M+NH4]+	234.206373	172.3
[M+K]+	255.135708	158.7
[M+H-H2O]+	199.169810	149.6
[M+HCOO]-	261.170751	171.0
[M+CH3COO]-	275.186401	189.8
[M+Na-2H]-	237.147216	154.7
[M]+	216.17200142	157.0
[M]-	216.17309858	157.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe