CID 23246629

Tert-butyl 3-phenylbicyclo[1.1.0]butane-1-carboxylate

Structural Information

Molecular Formula
C15H18O2
SMILES
CC(C)(C)OC(=O)C12CC1(C2)C3=CC=CC=C3
InChI
InChI=1S/C15H18O2/c1-13(2,3)17-12(16)15-9-14(15,10-15)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKey
LGKRBZZKSMJCJT-UHFFFAOYSA-N
Compound name
tert-butyl 3-phenylbicyclo[1.1.0]butane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.13068 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.137956 164.5
[M+Na]+ 253.119898 172.3
[M-H]- 229.123404 172.3
[M+NH4]+ 248.164503 175.4
[M+K]+ 269.093838 173.0
[M+H-H2O]+ 213.127940 160.7
[M+HCOO]- 275.128881 181.1
[M+CH3COO]- 289.144531 201.3
[M+Na-2H]- 251.105346 170.2
[M]+ 230.13013142 171.4
[M]- 230.13122858 171.4
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

No patent data available for this compound.