CID 3016512

50274-96-9

Structural Information

Molecular Formula
C13H8Cl3NO2
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])Cl)CC2=C(C=C(C=C2)Cl)Cl
InChI
InChI=1S/C13H8Cl3NO2/c14-10-3-1-8(12(15)6-10)5-9-2-4-11(17(18)19)7-13(9)16/h1-4,6-7H,5H2
InChIKey
CVIPZLAFYGJMQY-UHFFFAOYSA-N
Compound name
2-chloro-1-[(2,4-dichlorophenyl)methyl]-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.96207 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.969346 167.3
[M+Na]+ 337.951288 176.4
[M-H]- 313.954794 171.7
[M+NH4]+ 332.995893 182.3
[M+K]+ 353.925228 166.3
[M+H-H2O]+ 297.959330 167.0
[M+HCOO]- 359.960271 177.4
[M+CH3COO]- 373.975921 198.6
[M+Na-2H]- 335.936736 170.6
[M]+ 314.96152142 170.2
[M]- 314.96261858 170.2
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.