CID 21522

3-oxo-2,3-diphenyl-propionitrile

Structural Information

Molecular Formula
C15H11NO
SMILES
C1=CC=C(C=C1)C(C#N)C(=O)C2=CC=CC=C2
InChI
InChI=1S/C15H11NO/c16-11-14(12-7-3-1-4-8-12)15(17)13-9-5-2-6-10-13/h1-10,14H
InChIKey
JATZBKSNYZHCOC-UHFFFAOYSA-N
Compound name
3-oxo-2,3-diphenylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

56
Patents

221.08406 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.09134 155.8
[M+Na]+ 244.07328 164.5
[M-H]- 220.07678 160.8
[M+NH4]+ 239.11788 171.4
[M+K]+ 260.04722 158.7
[M+H-H2O]+ 204.08132 142.0
[M+HCOO]- 266.08226 174.5
[M+CH3COO]- 280.09791 200.5
[M+Na-2H]- 242.05873 159.9
[M]+ 221.08351 149.5
[M]- 221.08461 149.5
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