CID 18995710

Hexa-2,5-diyn-1-ol

Structural Information

Molecular Formula
C6H6O
SMILES
C#CCC#CCO
InChI
InChI=1S/C6H6O/c1-2-3-4-5-6-7/h1,7H,3,6H2
InChIKey
SIEPANZCUNTIDB-UHFFFAOYSA-N
Compound name
hexa-2,5-diyn-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
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 132.4
[M+Na]+ 117.031078 142.6
[M-H]- 93.034584 132.9
[M+NH4]+ 112.075683 147.6
[M+K]+ 133.005018 139.8
[M+H-H2O]+ 77.039120 120.0
[M+HCOO]- 139.040061 142.1
[M+CH3COO]- 153.055711 195.9
[M+Na-2H]- 115.016526 135.8
[M]+ 94.04131142 124.0
[M]- 94.04240858 124.0
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