CID 3040632

Brn 2583389

Structural Information

Molecular Formula
C17H18O2
SMILES
C1CC2CC1CC2OCC#CC(=O)C3=CC=CC=C3
InChI
InChI=1S/C17H18O2/c18-16(14-5-2-1-3-6-14)7-4-10-19-17-12-13-8-9-15(17)11-13/h1-3,5-6,13,15,17H,8-12H2
InChIKey
FMDYFPNVZBCBJU-UHFFFAOYSA-N
Compound name
4-(2-bicyclo[2.2.1]heptanyloxy)-1-phenylbut-2-yn-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.13068 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.13796 166.4
[M+Na]+ 277.11990 175.6
[M-H]- 253.12340 169.8
[M+NH4]+ 272.16450 185.9
[M+K]+ 293.09384 166.8
[M+H-H2O]+ 237.12794 154.4
[M+HCOO]- 299.12888 180.9
[M+CH3COO]- 313.14453 176.2
[M+Na-2H]- 275.10535 165.8
[M]+ 254.13013 160.4
[M]- 254.13123 160.4
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

No patent data available for this compound.