CID 12859733

1-(prop-2-yn-1-yl)adamantane

Structural Information

Molecular Formula
C13H18
SMILES
C#CCC12CC3CC(C1)CC(C3)C2
InChI
InChI=1S/C13H18/c1-2-3-13-7-10-4-11(8-13)6-12(5-10)9-13/h1,10-12H,3-9H2
InChIKey
YGMWGIQNYLNHHN-UHFFFAOYSA-N
Compound name
1-prop-2-ynyladamantane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

60
Patents

174.14085 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.14813 145.4
[M+Na]+ 197.13007 153.2
[M-H]- 173.13357 141.8
[M+NH4]+ 192.17467 170.3
[M+K]+ 213.10401 141.5
[M+H-H2O]+ 157.13811 135.3
[M+HCOO]- 219.13905 149.5
[M+CH3COO]- 233.15470 154.0
[M+Na-2H]- 195.11552 154.8
[M]+ 174.14030 140.0
[M]- 174.14140 140.0
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