CID 5485869

61907-30-0

Structural Information

Molecular Formula
C21H11N3O7
SMILES
C1=CC=C(C=C1)C(=O)NC2=C3C(=C(C=C2)[N+](=O)[O-])C(=O)C4=C(C3=O)C=CC=C4[N+](=O)[O-]
InChI
InChI=1S/C21H11N3O7/c25-19-12-7-4-8-14(23(28)29)16(12)20(26)18-15(24(30)31)10-9-13(17(18)19)22-21(27)11-5-2-1-3-6-11/h1-10H,(H,22,27)
InChIKey
UAQDLPOYYORSKD-UHFFFAOYSA-N
Compound name
N-(4,5-dinitro-9,10-dioxoanthracen-1-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

417.0597 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.06698 190.6
[M+Na]+ 440.04892 194.0
[M-H]- 416.05242 198.2
[M+NH4]+ 435.09352 198.8
[M+K]+ 456.02286 182.4
[M+H-H2O]+ 400.05696 189.0
[M+HCOO]- 462.05790 211.3
[M+CH3COO]- 476.07355 217.9
[M+Na-2H]- 438.03437 198.9
[M]+ 417.05915 187.6
[M]- 417.06025 187.6
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

patents stripe