CID 69425

1-octadecyne

Structural Information

Molecular Formula
C18H34
SMILES
CCCCCCCCCCCCCCCCC#C
InChI
InChI=1S/C18H34/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h1H,4-18H2,2H3
InChIKey
IYDNQWWOZQLMRH-UHFFFAOYSA-N
Compound name
octadec-1-yne
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2627
Patents

250.26605 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.27333 160.9
[M+Na]+ 273.25527 166.3
[M-H]- 249.25877 159.0
[M+NH4]+ 268.29987 176.7
[M+K]+ 289.22921 161.9
[M+H-H2O]+ 233.26331 149.0
[M+HCOO]- 295.26425 175.9
[M+CH3COO]- 309.27990 208.0
[M+Na-2H]- 271.24072 162.1
[M]+ 250.26550 160.7
[M]- 250.26660 160.7
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