CID 3017434

3-methylpentane-2,3-diol

Structural Information

Molecular Formula
C6H14O2
SMILES
CCC(C)(C(C)O)O
InChI
InChI=1S/C6H14O2/c1-4-6(3,8)5(2)7/h5,7-8H,4H2,1-3H3
InChIKey
RLWWHEFTJSHFRN-UHFFFAOYSA-N
Compound name
3-methylpentane-2,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1010
Patents

118.09938 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.106656 126.3
[M+Na]+ 141.088598 132.9
[M-H]- 117.092104 124.2
[M+NH4]+ 136.133203 147.7
[M+K]+ 157.062538 132.7
[M+H-H2O]+ 101.096640 123.0
[M+HCOO]- 163.097581 145.0
[M+CH3COO]- 177.113231 166.9
[M+Na-2H]- 139.074046 131.8
[M]+ 118.09883142 125.5
[M]- 118.09992858 125.5
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.