CID 23349

Dipropargyl ether

Structural Information

Molecular Formula
C6H6O
SMILES
C#CCOCC#C
InChI
InChI=1S/C6H6O/c1-3-5-7-6-4-2/h1-2H,5-6H2
InChIKey
HRDCVMSNCBAMAM-UHFFFAOYSA-N
Compound name
3-prop-2-ynoxyprop-1-yne
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

58
References

3936
Patents

94.04186 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 95.049136 129.4
[M+Na]+ 117.03108 139.8
[M-H]- 93.034584 130.7
[M+NH4]+ 112.07568 145.0
[M+K]+ 133.00502 137.6
[M+H-H2O]+ 77.039120 116.8
[M+HCOO]- 139.04006 140.2
[M+CH3COO]- 153.05571 198.6
[M+Na-2H]- 115.01653 133.4
[M]+ 94.041311 122.4
[M]- 94.042409 122.4
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