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 221.7
[M-H]- 549.00755 229.7
[M+NH4]+ 568.04865 225.8
[M+K]+ 588.97799 212.5
[M+H-H2O]+ 533.01209 217.6
[M+HCOO]- 595.01303 229.1
[M+CH3COO]- 609.02868 247.3
[M+Na-2H]- 570.98950 225.6
[M]+ 550.01428 223.4
[M]- 550.01538 223.4
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.