CID 85312

1,3-dipropargyl glycerol ether

Structural Information

Molecular Formula
C9H12O3
SMILES
C#CCOCC(COCC#C)O
InChI
InChI=1S/C9H12O3/c1-3-5-11-7-9(10)8-12-6-4-2/h1-2,9-10H,5-8H2
InChIKey
RKPDVCWTSQFIPR-UHFFFAOYSA-N
Compound name
1,3-bis(prop-2-ynoxy)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

168.07864 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.08592 143.5
[M+Na]+ 191.06786 152.5
[M-H]- 167.07136 143.5
[M+NH4]+ 186.11246 156.6
[M+K]+ 207.04180 150.3
[M+H-H2O]+ 151.07590 130.4
[M+HCOO]- 213.07684 152.3
[M+CH3COO]- 227.09249 205.6
[M+Na-2H]- 189.05331 145.1
[M]+ 168.07809 137.4
[M]- 168.07919 137.4
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