CID 248872

3-methylheptane-2,4-diol

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

181
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 134.8
[M+Na]+ 169.11990 142.9
[M+NH4]+ 164.16450 141.7
[M+K]+ 185.09384 139.6
[M-H]- 145.12340 132.7
[M+Na-2H]- 167.10535 136.2
[M]+ 146.13013 135.0
[M]- 146.13123 135.0
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

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