CID 3085484

7-hexadecyne, 16,16-diethoxy-

Structural Information

Molecular Formula
C20H38O2
SMILES
CCCCCCC#CCCCCCCCC(OCC)OCC
InChI
InChI=1S/C20H38O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21-5-2)22-6-3/h20H,4-10,13-19H2,1-3H3
InChIKey
NZRXKRWZTKRDRH-UHFFFAOYSA-N
Compound name
16,16-diethoxyhexadec-7-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.28717 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.29445 175.7
[M+Na]+ 333.27639 180.2
[M-H]- 309.27989 173.5
[M+NH4]+ 328.32099 189.3
[M+K]+ 349.25033 176.6
[M+H-H2O]+ 293.28443 163.2
[M+HCOO]- 355.28537 189.7
[M+CH3COO]- 369.30102 215.9
[M+Na-2H]- 331.26184 174.7
[M]+ 310.28662 177.9
[M]- 310.28772 177.9
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

No patent data available for this compound.