CID 4677917

N-(2,2,2-tri-cl-1-(((2,4-dibromo-5-methylanilino)carbothioyl)amino)et)benzamide

Structural Information

Molecular Formula
C17H14Br2Cl3N3OS
SMILES
CC1=CC(=C(C=C1Br)Br)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C2=CC=CC=C2
InChI
InChI=1S/C17H14Br2Cl3N3OS/c1-9-7-13(12(19)8-11(9)18)23-16(27)25-15(17(20,21)22)24-14(26)10-5-3-2-4-6-10/h2-8,15H,1H3,(H,24,26)(H2,23,25,27)
InChIKey
JMNNSLJHNSMAKI-UHFFFAOYSA-N
Compound name
N-[2,2,2-trichloro-1-[(2,4-dibromo-5-methylphenyl)carbamothioylamino]ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

570.829 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.83628 185.0
[M+Na]+ 593.81822 194.2
[M-H]- 569.82172 192.3
[M+NH4]+ 588.86282 196.4
[M+K]+ 609.79216 173.9
[M+H-H2O]+ 553.82626 191.6
[M+HCOO]- 615.82720 184.0
[M+CH3COO]- 629.84285 240.1
[M+Na-2H]- 591.80367 186.6
[M]+ 570.82845 218.9
[M]- 570.82955 218.9
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.