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

79
Patents

146.13068 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.13796 136.7
[M+Na]+ 169.11990 141.6
[M-H]- 145.12340 134.0
[M+NH4]+ 164.16450 156.7
[M+K]+ 185.09384 141.3
[M+H-H2O]+ 129.12794 132.4
[M+HCOO]- 191.12888 154.3
[M+CH3COO]- 205.14453 174.5
[M+Na-2H]- 167.10535 137.7
[M]+ 146.13013 135.8
[M]- 146.13123 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