CID 39325

2-(3-benzoylphenyl)propionitrile

Structural Information

Molecular Formula
C16H13NO
SMILES
CC(C#N)C1=CC(=CC=C1)C(=O)C2=CC=CC=C2
InChI
InChI=1S/C16H13NO/c1-12(11-17)14-8-5-9-15(10-14)16(18)13-6-3-2-4-7-13/h2-10,12H,1H3
InChIKey
RGYOCHMZSLUCNP-UHFFFAOYSA-N
Compound name
2-(3-benzoylphenyl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

141
Patents

235.09972 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.10700 159.4
[M+Na]+ 258.08894 168.4
[M-H]- 234.09244 164.5
[M+NH4]+ 253.13354 174.7
[M+K]+ 274.06288 162.6
[M+H-H2O]+ 218.09698 145.5
[M+HCOO]- 280.09792 177.8
[M+CH3COO]- 294.11357 204.2
[M+Na-2H]- 256.07439 162.3
[M]+ 235.09917 153.7
[M]- 235.10027 153.7
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