CID 135493734

Nsc-353671

Structural Information

Molecular Formula
C20H14N8O4
SMILES
C1=CC=C(C=C1)N/N=C(/C2=NC3=CC=CC=C3N2)\N=NC4=C(C=C(C=C4)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C20H14N8O4/c29-27(30)14-10-11-17(18(12-14)28(31)32)24-26-20(25-23-13-6-2-1-3-7-13)19-21-15-8-4-5-9-16(15)22-19/h1-12,23H,(H,21,22)/b25-20-,26-24?
InChIKey
YECRAGMASWJKEV-XOAZAWELSA-N
Compound name
N'-anilino-N-(2,4-dinitrophenyl)imino-1H-benzimidazole-2-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

430.1138 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.12108 187.1
[M+Na]+ 453.10302 188.5
[M-H]- 429.10652 197.6
[M+NH4]+ 448.14762 193.1
[M+K]+ 469.07696 176.6
[M+H-H2O]+ 413.11106 182.9
[M+HCOO]- 475.11200 216.0
[M+CH3COO]- 489.12765 226.3
[M+Na-2H]- 451.08847 200.9
[M]+ 430.11325 183.5
[M]- 430.11435 183.5
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

No patent data available for this compound.