CID 22312021

4-(benzyloxy)-1-phenylbutan-1-one

Structural Information

Molecular Formula
C17H18O2
SMILES
C1=CC=C(C=C1)COCCCC(=O)C2=CC=CC=C2
InChI
InChI=1S/C17H18O2/c18-17(16-10-5-2-6-11-16)12-7-13-19-14-15-8-3-1-4-9-15/h1-6,8-11H,7,12-14H2
InChIKey
CWUAFTUQAJVKKQ-UHFFFAOYSA-N
Compound name
1-phenyl-4-phenylmethoxybutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

254.13068 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.13796 159.8
[M+Na]+ 277.11990 165.0
[M-H]- 253.12340 165.6
[M+NH4]+ 272.16450 176.1
[M+K]+ 293.09384 161.3
[M+H-H2O]+ 237.12794 151.7
[M+HCOO]- 299.12888 182.8
[M+CH3COO]- 313.14453 195.1
[M+Na-2H]- 275.10535 165.0
[M]+ 254.13013 161.4
[M]- 254.13123 161.4
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