CID 5388439

Nsc636120

Structural Information

Molecular Formula
C20H15ClN6O4S
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])/C=C/C2=CC(=NC(=S)N2)C(=O)NNC(=O)NC3=CC=C(C=C3)Cl
InChI
InChI=1S/C20H15ClN6O4S/c21-13-5-8-14(9-6-13)22-19(29)26-25-18(28)17-11-15(23-20(32)24-17)7-4-12-2-1-3-16(10-12)27(30)31/h1-11H,(H,25,28)(H2,22,26,29)(H,23,24,32)/b7-4+
InChIKey
ZXSOAHFHWNCIFL-QPJJXVBHSA-N
Compound name
1-(4-chlorophenyl)-3-[[6-[(E)-2-(3-nitrophenyl)ethenyl]-2-sulfanylidene-1H-pyrimidine-4-carbonyl]amino]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

470.0564 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.06368 201.9
[M+Na]+ 493.04562 205.5
[M-H]- 469.04912 207.4
[M+NH4]+ 488.09022 205.3
[M+K]+ 509.01956 193.0
[M+H-H2O]+ 453.05366 196.3
[M+HCOO]- 515.05460 214.6
[M+CH3COO]- 529.07025 226.3
[M+Na-2H]- 491.03107 206.5
[M]+ 470.05585 199.8
[M]- 470.05695 199.8
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.