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

203
Patents

118.07825 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.085526 128.4
[M+Na]+ 141.067468 140.1
[M-H]- 117.070974 130.4
[M+NH4]+ 136.112073 153.4
[M+K]+ 157.041408 133.9
[M+H-H2O]+ 101.075510 118.4
[M+HCOO]- 163.076451 145.8
[M+CH3COO]- 177.092101 141.5
[M+Na-2H]- 139.052916 132.4
[M]+ 118.07770142 122.4
[M]- 118.07879858 122.4
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