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]+ 255.137956 166.4
[M+Na]+ 277.119898 175.6
[M-H]- 253.123404 169.8
[M+NH4]+ 272.164503 185.9
[M+K]+ 293.093838 166.8
[M+H-H2O]+ 237.127940 154.4
[M+HCOO]- 299.128881 180.9
[M+CH3COO]- 313.144531 176.2
[M+Na-2H]- 275.105346 165.8
[M]+ 254.13013142 160.4
[M]- 254.13122858 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.