CID 41136

2973-18-4

Structural Information

Molecular Formula
C13H8Cl2N2O4
SMILES
C1=CC(=C(C=C1CC2=CC(=C(C=C2)Cl)[N+](=O)[O-])[N+](=O)[O-])Cl
InChI
InChI=1S/C13H8Cl2N2O4/c14-10-3-1-8(6-12(10)16(18)19)5-9-2-4-11(15)13(7-9)17(20)21/h1-4,6-7H,5H2
InChIKey
BFRCBYDUAHQXHB-UHFFFAOYSA-N
Compound name
1-chloro-4-[(4-chloro-3-nitrophenyl)methyl]-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.9861 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.99338 174.0
[M+Na]+ 348.97532 180.6
[M-H]- 324.97882 179.2
[M+NH4]+ 344.01992 186.7
[M+K]+ 364.94926 167.8
[M+H-H2O]+ 308.98336 177.1
[M+HCOO]- 370.98430 189.8
[M+CH3COO]- 384.99995 195.8
[M+Na-2H]- 346.96077 179.1
[M]+ 325.98555 175.0
[M]- 325.98665 175.0
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.