CID 18408254

Octa-3,5-diyne-1,8-diol

Structural Information

Molecular Formula
C8H10O2
SMILES
C(CO)C#CC#CCCO
InChI
InChI=1S/C8H10O2/c9-7-5-3-1-2-4-6-8-10/h9-10H,5-8H2
InChIKey
FGTGRNYBZPTINT-UHFFFAOYSA-N
Compound name
octa-3,5-diyne-1,8-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

161
Patents

138.06808 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.07536 141.4
[M+Na]+ 161.05730 150.8
[M-H]- 137.06080 140.8
[M+NH4]+ 156.10190 155.1
[M+K]+ 177.03124 147.6
[M+H-H2O]+ 121.06534 128.8
[M+HCOO]- 183.06628 149.9
[M+CH3COO]- 197.08193 198.9
[M+Na-2H]- 159.04275 143.6
[M]+ 138.06753 133.1
[M]- 138.06863 133.1
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