CID 96316

3-methylpentane-2,4-diol

Structural Information

Molecular Formula
C6H14O2
SMILES
CC(C(C)O)C(C)O
InChI
InChI=1S/C6H14O2/c1-4(5(2)7)6(3)8/h4-8H,1-3H3
InChIKey
RBQLGIKHSXQZTB-UHFFFAOYSA-N
Compound name
3-methylpentane-2,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4915
Patents

118.09938 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.106656 127.3
[M+Na]+ 141.088598 133.0
[M-H]- 117.092104 125.0
[M+NH4]+ 136.133203 148.4
[M+K]+ 157.062538 133.3
[M+H-H2O]+ 101.096640 123.4
[M+HCOO]- 163.097581 145.5
[M+CH3COO]- 177.113231 168.5
[M+Na-2H]- 139.074046 129.4
[M]+ 118.09883142 125.6
[M]- 118.09992858 125.6
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

No patent data available for this compound.