CID 594781

1-ethynyladamantane

Structural Information

Molecular Formula
C12H16
SMILES
C#CC12CC3CC(C1)CC(C3)C2
InChI
InChI=1S/C12H16/c1-2-12-6-9-3-10(7-12)5-11(4-9)8-12/h1,9-11H,3-8H2
InChIKey
KJNCIYYNPLWHDW-UHFFFAOYSA-N
Compound name
1-ethynyladamantane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

162
Patents

160.1252 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.13248 141.4
[M+Na]+ 183.11442 149.6
[M-H]- 159.11792 138.0
[M+NH4]+ 178.15902 166.8
[M+K]+ 199.08836 138.1
[M+H-H2O]+ 143.12246 131.4
[M+HCOO]- 205.12340 145.8
[M+CH3COO]- 219.13905 150.4
[M+Na-2H]- 181.09987 151.3
[M]+ 160.12465 135.7
[M]- 160.12575 135.7
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