CID 4085110

302821-14-3

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]+ 551.022106 221.3
[M+Na]+ 573.004048 221.7
[M-H]- 549.007554 229.7
[M+NH4]+ 568.048653 225.8
[M+K]+ 588.977988 212.5
[M+H-H2O]+ 533.012090 217.6
[M+HCOO]- 595.013031 229.1
[M+CH3COO]- 609.028681 247.3
[M+Na-2H]- 570.989496 225.6
[M]+ 550.01428142 223.4
[M]- 550.01537858 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.