CID 89588

(3-benzoyl-2-methoxyphenyl)acetonitrile

Structural Information

Molecular Formula
C16H13NO2
SMILES
COC1=C(C=CC=C1C(=O)C2=CC=CC=C2)CC#N
InChI
InChI=1S/C16H13NO2/c1-19-16-13(10-11-17)8-5-9-14(16)15(18)12-6-3-2-4-7-12/h2-9H,10H2,1H3
InChIKey
MIJYFLXOJQTGHU-UHFFFAOYSA-N
Compound name
2-(3-benzoyl-2-methoxyphenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

251.09464 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.101916 160.5
[M+Na]+ 274.083858 170.5
[M-H]- 250.087364 166.0
[M+NH4]+ 269.128463 175.6
[M+K]+ 290.057798 165.0
[M+H-H2O]+ 234.091900 146.6
[M+HCOO]- 296.092841 180.1
[M+CH3COO]- 310.108491 206.3
[M+Na-2H]- 272.069306 164.0
[M]+ 251.09409142 157.0
[M]- 251.09518858 157.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.