CID 156477

74367-33-2

Structural Information

Molecular Formula

C₁₂H₂₄O₃

SMILES

CC(C)C(=O)OC(C(C)CO)C(C)(C)C

InChI

InChI=1S/C12H24O3/c1-8(2)11(14)15-10(9(3)7-13)12(4,5)6/h8-10,13H,7H2,1-6H3

InChIKey

YXISVHDWGVMPGJ-UHFFFAOYSA-N

Compound name

(1-hydroxy-2,4,4-trimethylpentan-3-yl) 2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 216.17255 Da
Monoisotopic Mass: 3.1
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	153.5
[M+Na]+	239.161768	157.9
[M-H]-	215.165274	152.1
[M+NH4]+	234.206373	171.6
[M+K]+	255.135708	158.4
[M+H-H2O]+	199.169810	149.2
[M+HCOO]-	261.170751	169.4
[M+CH3COO]-	275.186401	190.1
[M+Na-2H]-	237.147216	152.9
[M]+	216.17200142	155.7
[M]-	216.17309858	155.7

Literature stripe

literature stripe

Patent stripe

patents stripe