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
2
Annotation Hits

7
References

5208
Patents

166.17215 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.17943 137.5
[M+Na]+ 189.16137 145.1
[M-H]- 165.16487 136.6
[M+NH4]+ 184.20597 156.3
[M+K]+ 205.13531 142.2
[M+H-H2O]+ 149.16941 126.7
[M+HCOO]- 211.17035 154.2
[M+CH3COO]- 225.18600 191.9
[M+Na-2H]- 187.14682 141.6
[M]+ 166.17160 135.2
[M]- 166.17270 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