CID 88857

21288-34-6

Structural Information

Molecular Formula
C15H11NO
SMILES
C1=CC=C(C=C1)C(=O)C2=CC=CC(=C2)CC#N
InChI
InChI=1S/C15H11NO/c16-10-9-12-5-4-8-14(11-12)15(17)13-6-2-1-3-7-13/h1-8,11H,9H2
InChIKey
MHKMCTCMEDUINO-UHFFFAOYSA-N
Compound name
2-(3-benzoylphenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

114
Patents

221.08406 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.091336 154.3
[M+Na]+ 244.073278 164.0
[M-H]- 220.076784 159.6
[M+NH4]+ 239.117883 170.3
[M+K]+ 260.047218 158.0
[M+H-H2O]+ 204.081320 140.6
[M+HCOO]- 266.082261 174.0
[M+CH3COO]- 280.097911 200.8
[M+Na-2H]- 242.058726 158.9
[M]+ 221.08351142 148.9
[M]- 221.08460858 148.9
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