CID 213091

Brn 1901182

Structural Information

Molecular Formula
C9H20O2
SMILES
CCC(CC)C(C)(CO)CO
InChI
InChI=1S/C9H20O2/c1-4-8(5-2)9(3,6-10)7-11/h8,10-11H,4-7H2,1-3H3
InChIKey
BJVNWGCAGZJART-UHFFFAOYSA-N
Compound name
2-methyl-2-pentan-3-ylpropane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

160.14633 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.15361 138.5
[M+Na]+ 183.13555 146.9
[M+NH4]+ 178.18015 145.3
[M+K]+ 199.10949 142.9
[M-H]- 159.13905 136.2
[M+Na-2H]- 181.12100 140.3
[M]+ 160.14578 138.8
[M]- 160.14688 138.8
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

No patent data available for this compound.