CID 3015379

Trimethylhexane-1,6-diol

Structural Information

Molecular Formula
C9H20O2
SMILES
CC(CCCCO)C(C)(C)O
InChI
InChI=1S/C9H20O2/c1-8(9(2,3)11)6-4-5-7-10/h8,10-11H,4-7H2,1-3H3
InChIKey
BGQNNKZAJXZSPQ-UHFFFAOYSA-N
Compound name
5,6-dimethylheptane-1,6-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

909
Patents

160.14633 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.153606 140.3
[M+Na]+ 183.135548 145.7
[M-H]- 159.139054 137.6
[M+NH4]+ 178.180153 160.1
[M+K]+ 199.109488 144.6
[M+H-H2O]+ 143.143590 136.4
[M+HCOO]- 205.144531 158.0
[M+CH3COO]- 219.160181 176.0
[M+Na-2H]- 181.120996 144.1
[M]+ 160.14578142 140.6
[M]- 160.14687858 140.6
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

patents stripe