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
2
Annotation Hits

0
References

14
Patents

282.2559 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.263176 174.5
[M+Na]+ 305.245118 178.3
[M-H]- 281.248624 170.3
[M+NH4]+ 300.289723 187.6
[M+K]+ 321.219058 175.1
[M+H-H2O]+ 265.253160 163.1
[M+HCOO]- 327.254101 183.6
[M+CH3COO]- 341.269751 208.2
[M+Na-2H]- 303.230566 169.6
[M]+ 282.25535142 170.7
[M]- 282.25644858 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