CID 13013475

5-ethynylbicyclo[2.2.1]hept-2-ene

Structural Information

Molecular Formula
C9H10
SMILES
C#CC1CC2CC1C=C2
InChI
InChI=1S/C9H10/c1-2-8-5-7-3-4-9(8)6-7/h1,3-4,7-9H,5-6H2
InChIKey
RAAQQXNBYPXCRE-UHFFFAOYSA-N
Compound name
5-ethynylbicyclo[2.2.1]hept-2-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

179
Patents

118.07825 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.08553 126.1
[M+Na]+ 141.06747 136.7
[M+NH4]+ 136.11207 133.0
[M+K]+ 157.04141 129.9
[M-H]- 117.07097 119.5
[M+Na-2H]- 139.05292 126.9
[M]+ 118.07770 124.9
[M]- 118.07880 124.9
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