CID 77596

3973-18-0

Structural Information

Molecular Formula
C5H8O2
SMILES
C#CCOCCO
InChI
InChI=1S/C5H8O2/c1-2-4-7-5-3-6/h1,6H,3-5H2
InChIKey
GHGCQQRMJCSIBQ-UHFFFAOYSA-N
Compound name
2-prop-2-ynoxyethanol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

632
Patents

100.05243 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 101.059706 116.1
[M+Na]+ 123.041648 125.9
[M-H]- 99.045154 115.0
[M+NH4]+ 118.086253 136.5
[M+K]+ 139.015588 124.8
[M+H-H2O]+ 83.049690 106.3
[M+HCOO]- 145.050631 134.0
[M+CH3COO]- 159.066281 173.8
[M+Na-2H]- 121.027096 122.9
[M]+ 100.05188142 112.3
[M]- 100.05297858 112.3
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