CID 22483925

Allyloxypropanediol

Structural Information

Molecular Formula
C6H12O3
SMILES
CCC(O)(O)OCC=C
InChI
InChI=1S/C6H12O3/c1-3-5-9-6(7,8)4-2/h3,7-8H,1,4-5H2,2H3
InChIKey
CSQCBBVAIGZHBS-UHFFFAOYSA-N
Compound name
1-prop-2-enoxypropane-1,1-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

132
Patents

132.07864 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.085916 127.8
[M+Na]+ 155.067858 134.9
[M-H]- 131.071364 125.5
[M+NH4]+ 150.112463 148.5
[M+K]+ 171.041798 134.0
[M+H-H2O]+ 115.075900 124.2
[M+HCOO]- 177.076841 147.9
[M+CH3COO]- 191.092491 167.1
[M+Na-2H]- 153.053306 134.5
[M]+ 132.07809142 128.4
[M]- 132.07918858 128.4
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

patents stripe