CID 11051571

Penta-1,4-diyn-3-ol

Structural Information

Molecular Formula
C5H4O
SMILES
C#CC(C#C)O
InChI
InChI=1S/C5H4O/c1-3-5(6)4-2/h1-2,5-6H
InChIKey
BKDYPNZJRPEUEI-UHFFFAOYSA-N
Compound name
penta-1,4-diyn-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

97
Patents

80.026215 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 81.033491 130.6
[M+Na]+ 103.01543 140.7
[M-H]- 79.018939 131.2
[M+NH4]+ 98.060038 146.0
[M+K]+ 118.98937 138.4
[M+H-H2O]+ 63.023475 118.3
[M+HCOO]- 125.02442 139.9
[M+CH3COO]- 139.04007 195.4
[M+Na-2H]- 101.00088 133.4
[M]+ 80.025666 121.6
[M]- 80.026764 121.6
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