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]+ 287.05818 175.1
[M+Na]+ 309.04012 184.7
[M-H]- 285.04362 180.2
[M+NH4]+ 304.08472 188.7
[M+K]+ 325.01406 174.4
[M+H-H2O]+ 269.04816 166.2
[M+HCOO]- 331.04910 190.3
[M+CH3COO]- 345.06475 204.9
[M+Na-2H]- 307.02557 180.3
[M]+ 286.05035 170.3
[M]- 286.05145 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.