CID 3043208

55233-09-5

Structural Information

Molecular Formula
C15H11ClN2O2
SMILES
CC(C#N)(C1=CC=CC=C1)C2=CC(=C(C=C2)[N+](=O)[O-])Cl
InChI
InChI=1S/C15H11ClN2O2/c1-15(10-17,11-5-3-2-4-6-11)12-7-8-14(18(19)20)13(16)9-12/h2-9H,1H3
InChIKey
RSGBYXOGQWTBLD-UHFFFAOYSA-N
Compound name
2-(3-chloro-4-nitrophenyl)-2-phenylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.0509 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.058176 175.1
[M+Na]+ 309.040118 184.7
[M-H]- 285.043624 180.2
[M+NH4]+ 304.084723 188.7
[M+K]+ 325.014058 174.4
[M+H-H2O]+ 269.048160 166.2
[M+HCOO]- 331.049101 190.3
[M+CH3COO]- 345.064751 204.9
[M+Na-2H]- 307.025566 180.3
[M]+ 286.05035142 170.3
[M]- 286.05144858 170.3
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.