CID 69821

1-dodecyne

Structural Information

Molecular Formula
C12H22
SMILES
CCCCCCCCCCC#C
InChI
InChI=1S/C12H22/c1-3-5-7-9-11-12-10-8-6-4-2/h1H,4-12H2,2H3
InChIKey
ZVDBUOGYYYNMQI-UHFFFAOYSA-N
Compound name
dodec-1-yne
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

5094
Patents

166.17215 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.179426 137.5
[M+Na]+ 189.161368 145.1
[M-H]- 165.164874 136.6
[M+NH4]+ 184.205973 156.3
[M+K]+ 205.135308 142.2
[M+H-H2O]+ 149.169410 126.7
[M+HCOO]- 211.170351 154.2
[M+CH3COO]- 225.186001 191.9
[M+Na-2H]- 187.146816 141.6
[M]+ 166.17160142 135.2
[M]- 166.17269858 135.2
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