CID 103448578

2,2,4-trimethylhexane-3,4-diol

Structural Information

Molecular Formula
C9H20O2
SMILES
CCC(C)(C(C(C)(C)C)O)O
InChI
InChI=1S/C9H20O2/c1-6-9(5,11)7(10)8(2,3)4/h7,10-11H,6H2,1-5H3
InChIKey
DYBMPSYCILFIQZ-UHFFFAOYSA-N
Compound name
2,2,4-trimethylhexane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

160.14633 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.153606 139.0
[M+Na]+ 183.135548 144.9
[M-H]- 159.139054 136.7
[M+NH4]+ 178.180153 159.0
[M+K]+ 199.109488 144.4
[M+H-H2O]+ 143.143590 135.9
[M+HCOO]- 205.144531 155.2
[M+CH3COO]- 219.160181 175.9
[M+Na-2H]- 181.120996 143.8
[M]+ 160.14578142 138.8
[M]- 160.14687858 138.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.