CID 2887399

4-bromo-n-(2,2,2-trichloro-1-(((mesitylamino)carbothioyl)amino)ethyl)benzamide

Structural Information

Molecular Formula
C19H19BrCl3N3OS
SMILES
CC1=CC(=C(C(=C1)C)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C2=CC=C(C=C2)Br)C
InChI
InChI=1S/C19H19BrCl3N3OS/c1-10-8-11(2)15(12(3)9-10)24-18(28)26-17(19(21,22)23)25-16(27)13-4-6-14(20)7-5-13/h4-9,17H,1-3H3,(H,25,27)(H2,24,26,28)
InChIKey
KHGSQNQPNQCQJB-UHFFFAOYSA-N
Compound name
4-bromo-N-[2,2,2-trichloro-1-[(2,4,6-trimethylphenyl)carbamothioylamino]ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.94977 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.95705 197.1
[M+Na]+ 543.93899 206.7
[M-H]- 519.94249 204.5
[M+NH4]+ 538.98359 209.1
[M+K]+ 559.91293 190.3
[M+H-H2O]+ 503.94703 197.1
[M+HCOO]- 565.94797 197.5
[M+CH3COO]- 579.96362 238.5
[M+Na-2H]- 541.92444 196.7
[M]+ 520.94922 218.3
[M]- 520.95032 218.3
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.