CID 9948

Deoxybenzoin

Structural Information

Molecular Formula
C14H12O
SMILES
C1=CC=C(C=C1)CC(=O)C2=CC=CC=C2
InChI
InChI=1S/C14H12O/c15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10H,11H2
InChIKey
OTKCEEWUXHVZQI-UHFFFAOYSA-N
Compound name
1,2-diphenylethanone
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

79
References

10849
Patents

196.08882 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.096096 142.2
[M+Na]+ 219.078038 148.9
[M-H]- 195.081544 148.7
[M+NH4]+ 214.122643 161.0
[M+K]+ 235.051978 145.4
[M+H-H2O]+ 179.086080 135.1
[M+HCOO]- 241.087021 166.1
[M+CH3COO]- 255.102671 184.2
[M+Na-2H]- 217.063486 149.2
[M]+ 196.08827142 141.4
[M]- 196.08936858 141.4
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