CID 5022541

4142-06-7

Structural Information

Molecular Formula
C20H14N4O6
SMILES
C1=CC(=CC(=C1)NC(=O)C2=CC=C(C=C2)[N+](=O)[O-])NC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C20H14N4O6/c25-19(13-4-8-17(9-5-13)23(27)28)21-15-2-1-3-16(12-15)22-20(26)14-6-10-18(11-7-14)24(29)30/h1-12H,(H,21,25)(H,22,26)
InChIKey
LAGFHOQHQQLIID-UHFFFAOYSA-N
Compound name
4-nitro-N-[3-[(4-nitrobenzoyl)amino]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

406.09134 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.09862 189.6
[M+Na]+ 429.08056 190.3
[M-H]- 405.08406 198.2
[M+NH4]+ 424.12516 195.7
[M+K]+ 445.05450 179.1
[M+H-H2O]+ 389.08860 187.3
[M+HCOO]- 451.08954 214.1
[M+CH3COO]- 465.10519 214.6
[M+Na-2H]- 427.06601 196.5
[M]+ 406.09079 184.5
[M]- 406.09189 184.5
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