CID 4085110

3-nitro-n-{2,2,2-trichloro-1-[({4-[(e)-phenyldiazenyl]phenyl}carbamothioyl)amino]ethyl}benzamide

Structural Information

Molecular Formula
C22H17Cl3N6O3S
SMILES
C1=CC=C(C=C1)N=NC2=CC=C(C=C2)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C22H17Cl3N6O3S/c23-22(24,25)20(27-19(32)14-5-4-8-18(13-14)31(33)34)28-21(35)26-15-9-11-17(12-10-15)30-29-16-6-2-1-3-7-16/h1-13,20H,(H,27,32)(H2,26,28,35)
InChIKey
BJQZXUJQKBDZNV-UHFFFAOYSA-N
Compound name
3-nitro-N-[2,2,2-trichloro-1-[(4-phenyldiazenylphenyl)carbamothioylamino]ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.01483 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.02211 221.3
[M+Na]+ 573.00405 232.1
[M+NH4]+ 568.04865 226.8
[M+K]+ 588.97799 225.0
[M-H]- 549.00755 228.8
[M+Na-2H]- 570.98950 230.0
[M]+ 550.01428 225.9
[M]- 550.01538 225.9
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.