CID 95416

Benzoin acetate

Structural Information

Molecular Formula
C16H14O3
SMILES
CC(=O)OC(C1=CC=CC=C1)C(=O)C2=CC=CC=C2
InChI
InChI=1S/C16H14O3/c1-12(17)19-16(14-10-6-3-7-11-14)15(18)13-8-4-2-5-9-13/h2-11,16H,1H3
InChIKey
QRWAIZJYJNLOPG-UHFFFAOYSA-N
Compound name
(2-oxo-1,2-diphenylethyl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1736
Patents

254.0943 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.10158 157.4
[M+Na]+ 277.08352 162.7
[M-H]- 253.08702 163.7
[M+NH4]+ 272.12812 173.4
[M+K]+ 293.05746 160.4
[M+H-H2O]+ 237.09156 149.6
[M+HCOO]- 299.09250 179.1
[M+CH3COO]- 313.10815 194.4
[M+Na-2H]- 275.06897 160.7
[M]+ 254.09375 158.1
[M]- 254.09485 158.1
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