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

literature stripe

Patent stripe

patents stripe