CID 15954721

Schembl6813918

Structural Information

Molecular Formula
C22H19ClN4O5S
SMILES
COC1=CC(=C(C=C1NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3[N+](=O)[O-])Cl)OC
InChI
InChI=1S/C22H19ClN4O5S/c1-31-19-12-20(32-2)17(11-16(19)23)26-22(33)25-14-9-7-13(8-10-14)24-21(28)15-5-3-4-6-18(15)27(29)30/h3-12H,1-2H3,(H,24,28)(H2,25,26,33)
InChIKey
JDUZJLKXSFRGHY-UHFFFAOYSA-N
Compound name
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-2-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

486.07648 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.08376 209.8
[M+Na]+ 509.06570 212.7
[M-H]- 485.06920 218.7
[M+NH4]+ 504.11030 215.8
[M+K]+ 525.03964 203.1
[M+H-H2O]+ 469.07374 204.5
[M+HCOO]- 531.07468 225.4
[M+CH3COO]- 545.09033 235.2
[M+Na-2H]- 507.05115 212.1
[M]+ 486.07593 212.7
[M]- 486.07703 212.7
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