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]+ 161.15361 140.0
[M+Na]+ 183.13555 145.2
[M-H]- 159.13905 137.4
[M+NH4]+ 178.18015 159.7
[M+K]+ 199.10949 144.6
[M+H-H2O]+ 143.14359 136.2
[M+HCOO]- 205.14453 156.8
[M+CH3COO]- 219.16018 176.9
[M+Na-2H]- 181.12100 142.6
[M]+ 160.14578 139.7
[M]- 160.14688 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