CID 76217

Pent-4-en-2-yn-1-ol

Structural Information

Molecular Formula
C5H6O
SMILES
C=CC#CCO
InChI
InChI=1S/C5H6O/c1-2-3-4-5-6/h2,6H,1,5H2
InChIKey
NUFXLGXWZFVTSU-UHFFFAOYSA-N
Compound name
pent-4-en-2-yn-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

82.04186 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 83.049136 114.4
[M+Na]+ 105.03108 124.6
[M-H]- 81.034584 113.4
[M+NH4]+ 100.07568 135.5
[M+K]+ 121.00502 122.5
[M+H-H2O]+ 65.039120 104.9
[M+HCOO]- 127.04006 132.1
[M+CH3COO]- 141.05571 169.9
[M+Na-2H]- 103.01653 121.1
[M]+ 82.041311 108.4
[M]- 82.042409 108.4
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