CID 85914

3,3-dimethylbutane-1,2,4-triol

Structural Information

Molecular Formula

C₆H₁₄O₃

SMILES

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

InChI

InChI=1S/C6H14O3/c1-6(2,4-8)5(9)3-7/h5,7-9H,3-4H2,1-2H3

InChIKey

SJTKQIPAACOOGS-UHFFFAOYSA-N

Compound name

3,3-dimethylbutane-1,2,4-triol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 112
Patents: 134.0943 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]+	135.101576	130.2
[M+Na]+	157.083518	136.3
[M-H]-	133.087024	126.5
[M+NH4]+	152.128123	150.1
[M+K]+	173.057458	135.5
[M+H-H2O]+	117.091560	126.7
[M+HCOO]-	179.092501	147.5
[M+CH3COO]-	193.108151	166.4
[M+Na-2H]-	155.068966	135.0
[M]+	134.09375142	128.9
[M]-	134.09484858	128.9

Literature stripe

literature stripe

Patent stripe

patents stripe