CID 4405884

Butyl 4-{[({1-[(4-bromobenzoyl)amino]-2,2,2-trichloroethyl}amino)carbothioyl]amino}benzoate

Structural Information

Molecular Formula
C21H21BrCl3N3O3S
SMILES
CCCCOC(=O)C1=CC=C(C=C1)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C21H21BrCl3N3O3S/c1-2-3-12-31-18(30)14-6-10-16(11-7-14)26-20(32)28-19(21(23,24)25)27-17(29)13-4-8-15(22)9-5-13/h4-11,19H,2-3,12H2,1H3,(H,27,29)(H2,26,28,32)
InChIKey
OKVGAXCEYVYKNJ-UHFFFAOYSA-N
Compound name
butyl 4-[[1-[(4-bromobenzoyl)amino]-2,2,2-trichloroethyl]carbamothioylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

578.95526 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.96254 206.5
[M+Na]+ 601.94448 213.4
[M-H]- 577.94798 213.3
[M+NH4]+ 596.98908 215.7
[M+K]+ 617.91842 197.9
[M+H-H2O]+ 561.95252 206.0
[M+HCOO]- 623.95346 206.4
[M+CH3COO]- 637.96911 244.6
[M+Na-2H]- 599.92993 206.6
[M]+ 578.95471 229.2
[M]- 578.95581 229.2
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.