CID 6481343

Schembl7024153

Structural Information

Molecular Formula
C26H20N6O5S2
SMILES
C1=CC(=CC=C1NC(=S)NC2=CC=C(C=C2)OC3=CC=C(C=C3)NC(=S)NC4=CC=C(C=C4)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C26H20N6O5S2/c33-31(34)21-9-1-17(2-10-21)27-25(38)29-19-5-13-23(14-6-19)37-24-15-7-20(8-16-24)30-26(39)28-18-3-11-22(12-4-18)32(35)36/h1-16H,(H2,27,29,38)(H2,28,30,39)
InChIKey
YPCWUQSVVXGUBF-UHFFFAOYSA-N
Compound name
1-(4-nitrophenyl)-3-[4-[4-[(4-nitrophenyl)carbamothioylamino]phenoxy]phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

560.0937 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.10098 214.1
[M+Na]+ 583.08292 210.4
[M-H]- 559.08642 222.5
[M+NH4]+ 578.12752 213.2
[M+K]+ 599.05686 194.8
[M+H-H2O]+ 543.09096 209.4
[M+HCOO]- 605.09190 228.1
[M+CH3COO]- 619.10755 242.0
[M+Na-2H]- 581.06837 222.3
[M]+ 560.09315 206.6
[M]- 560.09425 206.6
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

No patent data available for this compound.