CID 15174712

2-ethynylbicyclo[2.2.1]heptane

Structural Information

Molecular Formula
C9H12
SMILES
C#CC1CC2CCC1C2
InChI
InChI=1S/C9H12/c1-2-8-5-7-3-4-9(8)6-7/h1,7-9H,3-6H2
InChIKey
QCTKYLGLQSQNPD-UHFFFAOYSA-N
Compound name
2-ethynylbicyclo[2.2.1]heptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

120.0939 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.10118 129.2
[M+Na]+ 143.08312 140.0
[M-H]- 119.08662 131.0
[M+NH4]+ 138.12772 154.1
[M+K]+ 159.05706 133.9
[M+H-H2O]+ 103.09116 119.2
[M+HCOO]- 165.09210 145.3
[M+CH3COO]- 179.10775 141.9
[M+Na-2H]- 141.06857 132.4
[M]+ 120.09335 122.0
[M]- 120.09445 122.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe