CID 12671651

Hexa-4,5-dien-2-yn-1-ol

Structural Information

Molecular Formula
C6H6O
SMILES
C=C=CC#CCO
InChI
InChI=1S/C6H6O/c1-2-3-4-5-6-7/h3,7H,1,6H2
InChIKey
WWSLKDIDNFOZRY-UHFFFAOYSA-N
Compound name
hexa-4,5-dien-2-yn-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

94.04186 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 95.049136 118.4
[M+Na]+ 117.03108 128.6
[M-H]- 93.034584 117.4
[M+NH4]+ 112.07568 139.2
[M+K]+ 133.00502 125.7
[M+H-H2O]+ 77.039120 108.9
[M+HCOO]- 139.04006 136.1
[M+CH3COO]- 153.05571 171.2
[M+Na-2H]- 115.01653 124.6
[M]+ 94.041311 112.1
[M]- 94.042409 112.1
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