CID 6481334

Schembl6443273

Structural Information

Molecular Formula
C21H18N6O7
SMILES
COC1=C(C=C(C=C1)NC(=O)NC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)NC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C21H18N6O7/c1-34-19-11-6-15(24-20(28)22-13-2-7-16(8-3-13)26(30)31)12-18(19)25-21(29)23-14-4-9-17(10-5-14)27(32)33/h2-12H,1H3,(H2,22,24,28)(H2,23,25,29)
InChIKey
VHEPUWSKPBKPJZ-UHFFFAOYSA-N
Compound name
1-[2-methoxy-5-[(4-nitrophenyl)carbamoylamino]phenyl]-3-(4-nitrophenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

466.1237 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.13098 198.1
[M+Na]+ 489.11292 196.9
[M-H]- 465.11642 206.6
[M+NH4]+ 484.15752 201.3
[M+K]+ 505.08686 187.0
[M+H-H2O]+ 449.12096 194.7
[M+HCOO]- 511.12190 224.0
[M+CH3COO]- 525.13755 229.3
[M+Na-2H]- 487.09837 206.3
[M]+ 466.12315 193.3
[M]- 466.12425 193.3
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