CID 21648709

5-methylheptane-2,4-diol

Structural Information

Molecular Formula
C8H18O2
SMILES
CCC(C)C(CC(C)O)O
InChI
InChI=1S/C8H18O2/c1-4-6(2)8(10)5-7(3)9/h6-10H,4-5H2,1-3H3
InChIKey
FNWJZNQLNMUDGE-UHFFFAOYSA-N
Compound name
5-methylheptane-2,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

89
Patents

146.13068 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.137956 136.7
[M+Na]+ 169.119898 141.6
[M-H]- 145.123404 134.0
[M+NH4]+ 164.164503 156.7
[M+K]+ 185.093838 141.3
[M+H-H2O]+ 129.127940 132.4
[M+HCOO]- 191.128881 154.3
[M+CH3COO]- 205.144531 174.5
[M+Na-2H]- 167.105346 137.7
[M]+ 146.13013142 135.8
[M]- 146.13122858 135.8
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

patents stripe