CID 11391582

1,3-bis(benzyloxy)propan-2-one

Structural Information

Molecular Formula
C17H18O3
SMILES
C1=CC=C(C=C1)COCC(=O)COCC2=CC=CC=C2
InChI
InChI=1S/C17H18O3/c18-17(13-19-11-15-7-3-1-4-8-15)14-20-12-16-9-5-2-6-10-16/h1-10H,11-14H2
InChIKey
UDANXEQSQZYNRE-UHFFFAOYSA-N
Compound name
1,3-bis(phenylmethoxy)propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

109
Patents

270.12558 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.132856 163.1
[M+Na]+ 293.114798 168.1
[M-H]- 269.118304 168.9
[M+NH4]+ 288.159403 178.6
[M+K]+ 309.088738 165.1
[M+H-H2O]+ 253.122840 154.7
[M+HCOO]- 315.123781 186.2
[M+CH3COO]- 329.139431 197.1
[M+Na-2H]- 291.100246 168.2
[M]+ 270.12503142 166.0
[M]- 270.12612858 166.0
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