CID 102293

2-ethylpropane-1,3-diol

Structural Information

Molecular Formula
C5H12O2
SMILES
CCC(CO)CO
InChI
InChI=1S/C5H12O2/c1-2-5(3-6)4-7/h5-7H,2-4H2,1H3
InChIKey
HYFFNAVAMIJUIP-UHFFFAOYSA-N
Compound name
2-ethylpropane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

5893
Patents

104.08373 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 105.09101 120.8
[M+Na]+ 127.07295 130.2
[M+NH4]+ 122.11755 128.4
[M+K]+ 143.04689 126.0
[M-H]- 103.07645 119.2
[M+Na-2H]- 125.05840 123.7
[M]+ 104.08318 121.4
[M]- 104.08428 121.4
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