CID 101077

3,3-dimethyl-1,2-butanediol

Structural Information

Molecular Formula

C₆H₁₄O₂

SMILES

CC(C)(C)C(CO)O

InChI

InChI=1S/C6H14O2/c1-6(2,3)5(8)4-7/h5,7-8H,4H2,1-3H3

InChIKey

YVHAOWGRHCPODY-UHFFFAOYSA-N

Compound name

3,3-dimethylbutane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 3027
Patents: 118.09938 Da
Monoisotopic Mass: 0.6
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]+	119.10666	126.5
[M+Na]+	141.08860	133.2
[M-H]-	117.09210	124.4
[M+NH4]+	136.13320	148.0
[M+K]+	157.06254	133.0
[M+H-H2O]+	101.09664	123.3
[M+HCOO]-	163.09758	145.3
[M+CH3COO]-	177.11323	166.2
[M+Na-2H]-	139.07405	131.9
[M]+	118.09883	125.7
[M]-	118.09993	125.7

Literature stripe

literature stripe

Patent stripe

patents stripe