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
2
Annotation Hits

0
References

35
Patents

168.07864 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.085916 143.5
[M+Na]+ 191.067858 152.5
[M-H]- 167.071364 143.5
[M+NH4]+ 186.112463 156.6
[M+K]+ 207.041798 150.3
[M+H-H2O]+ 151.075900 130.4
[M+HCOO]- 213.076841 152.3
[M+CH3COO]- 227.092491 205.6
[M+Na-2H]- 189.053306 145.1
[M]+ 168.07809142 137.4
[M]- 168.07918858 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