CID 521280

3-methylbutane-1,2-diol

Structural Information

Molecular Formula
C5H12O2
SMILES
CC(C)C(CO)O
InChI
InChI=1S/C5H12O2/c1-4(2)5(7)3-6/h4-7H,3H2,1-2H3
InChIKey
HJJZIMFAIMUSBW-UHFFFAOYSA-N
Compound name
3-methylbutane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

2216
Patents

104.08373 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 105.09101 122.6
[M+Na]+ 127.07295 128.9
[M-H]- 103.07645 120.4
[M+NH4]+ 122.11755 144.4
[M+K]+ 143.04689 129.0
[M+H-H2O]+ 87.080990 118.8
[M+HCOO]- 149.08193 142.2
[M+CH3COO]- 163.09758 164.5
[M+Na-2H]- 125.05840 126.5
[M]+ 104.08318 121.2
[M]- 104.08428 121.2
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