CID 8883

2,5-dimethyl-3-hexyne-2,5-diol

Structural Information

Molecular Formula
C8H14O2
SMILES
CC(C)(C#CC(C)(C)O)O
InChI
InChI=1S/C8H14O2/c1-7(2,9)5-6-8(3,4)10/h9-10H,1-4H3
InChIKey
IHJUECRFYCQBMW-UHFFFAOYSA-N
Compound name
2,5-dimethylhex-3-yne-2,5-diol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

4749
Patents

142.09938 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.10666 136.8
[M+Na]+ 165.08860 145.7
[M-H]- 141.09210 134.7
[M+NH4]+ 160.13320 155.4
[M+K]+ 181.06254 144.2
[M+H-H2O]+ 125.09664 127.9
[M+HCOO]- 187.09758 149.5
[M+CH3COO]- 201.11323 179.0
[M+Na-2H]- 163.07405 142.2
[M]+ 142.09883 131.0
[M]- 142.09993 131.0
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