CID 217207

Brn 2014127

Structural Information

Molecular Formula
C14H10Cl2N2O4
SMILES
C1=CC(=C(C=C1Cl)[N+](=O)[O-])CCC2=C(C=C(C=C2)Cl)[N+](=O)[O-]
InChI
InChI=1S/C14H10Cl2N2O4/c15-11-5-3-9(13(7-11)17(19)20)1-2-10-4-6-12(16)8-14(10)18(21)22/h3-8H,1-2H2
InChIKey
WRXUIBYFAHOQHD-UHFFFAOYSA-N
Compound name
4-chloro-1-[2-(4-chloro-2-nitrophenyl)ethyl]-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.00177 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.00905 178.9
[M+Na]+ 362.99099 185.0
[M-H]- 338.99449 183.9
[M+NH4]+ 358.03559 191.1
[M+K]+ 378.96493 172.1
[M+H-H2O]+ 322.99903 181.7
[M+HCOO]- 384.99997 194.4
[M+CH3COO]- 399.01562 198.7
[M+Na-2H]- 360.97644 183.4
[M]+ 340.00122 180.2
[M]- 340.00232 180.2
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.