CID 473629

Ads-j9

Structural Information

Molecular Formula
C19H11ClN4O7
SMILES
C1=CC(=CC=C1C2=C(C=C(C=C2)[N+](=O)[O-])NC(=O)C3=C(C=C(C=C3)[N+](=O)[O-])Cl)[N+](=O)[O-]
InChI
InChI=1S/C19H11ClN4O7/c20-17-9-13(23(28)29)6-8-16(17)19(25)21-18-10-14(24(30)31)5-7-15(18)11-1-3-12(4-2-11)22(26)27/h1-10H,(H,21,25)
InChIKey
FRTXXIUMDPQLFC-UHFFFAOYSA-N
Compound name
2-chloro-4-nitro-N-[5-nitro-2-(4-nitrophenyl)phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

442.03162 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.03890 203.1
[M+Na]+ 465.02084 204.0
[M-H]- 441.02434 210.7
[M+NH4]+ 460.06544 207.6
[M+K]+ 480.99478 188.5
[M+H-H2O]+ 425.02888 205.7
[M+HCOO]- 487.02982 222.0
[M+CH3COO]- 501.04547 213.7
[M+Na-2H]- 463.00629 209.2
[M]+ 442.03107 199.7
[M]- 442.03217 199.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe