CID 117233

5,10-diethyl-7-tetradecyn-6,9-diol

Structural Information

Molecular Formula
C18H34O2
SMILES
CCCCC(CC)C(C#CC(C(CC)CCCC)O)O
InChI
InChI=1S/C18H34O2/c1-5-9-11-15(7-3)17(19)13-14-18(20)16(8-4)12-10-6-2/h15-20H,5-12H2,1-4H3
InChIKey
VCMIUIRQHPCSPB-UHFFFAOYSA-N
Compound name
5,10-diethyltetradec-7-yne-6,9-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

282.2559 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.26318 174.5
[M+Na]+ 305.24512 178.3
[M-H]- 281.24862 170.3
[M+NH4]+ 300.28972 187.6
[M+K]+ 321.21906 175.1
[M+H-H2O]+ 265.25316 163.1
[M+HCOO]- 327.25410 183.6
[M+CH3COO]- 341.26975 208.2
[M+Na-2H]- 303.23057 169.6
[M]+ 282.25535 170.7
[M]- 282.25645 170.7
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