CID 11137210

5-methylhexane-1,5-diol

Structural Information

Molecular Formula
C7H16O2
SMILES
CC(C)(CCCCO)O
InChI
InChI=1S/C7H16O2/c1-7(2,9)5-3-4-6-8/h8-9H,3-6H2,1-2H3
InChIKey
LNFDWQCEHXSMLT-UHFFFAOYSA-N
Compound name
5-methylhexane-1,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1038
Patents

132.11504 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.12232 131.1
[M+Na]+ 155.10426 137.5
[M-H]- 131.10776 128.6
[M+NH4]+ 150.14886 152.0
[M+K]+ 171.07820 136.5
[M+H-H2O]+ 115.11230 127.5
[M+HCOO]- 177.11324 150.5
[M+CH3COO]- 191.12889 169.1
[M+Na-2H]- 153.08971 137.2
[M]+ 132.11449 131.3
[M]- 132.11559 131.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe