CID 65576866

1-cyclopropylprop-2-yn-1-one

Structural Information

Molecular Formula
C6H6O
SMILES
C#CC(=O)C1CC1
InChI
InChI=1S/C6H6O/c1-2-6(7)5-3-4-5/h1,5H,3-4H2
InChIKey
RFHBCIDPRWPKLF-UHFFFAOYSA-N
Compound name
1-cyclopropylprop-2-yn-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

94.04186 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 95.049136 114.2
[M+Na]+ 117.03108 129.9
[M-H]- 93.034584 119.9
[M+NH4]+ 112.07568 132.6
[M+K]+ 133.00502 124.8
[M+H-H2O]+ 77.039120 105.9
[M+HCOO]- 139.04006 134.3
[M+CH3COO]- 153.05571 179.2
[M+Na-2H]- 115.01653 122.0
[M]+ 94.041311 112.8
[M]- 94.042409 112.8
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