CID 58752740

2,6-dimethylheptane-2,3-diol

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

160.14633 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.153606 140.0
[M+Na]+ 183.135548 145.2
[M-H]- 159.139054 137.4
[M+NH4]+ 178.180153 159.7
[M+K]+ 199.109488 144.6
[M+H-H2O]+ 143.143590 136.2
[M+HCOO]- 205.144531 156.8
[M+CH3COO]- 219.160181 176.9
[M+Na-2H]- 181.120996 142.6
[M]+ 160.14578142 139.7
[M]- 160.14687858 139.7
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