CID 2887336

N(1-(((4-acetylanilino)carbothioyl)amino)-2,2,2-trichloroethyl)-4-bromobenzamide

Structural Information

Molecular Formula
C18H15BrCl3N3O2S
SMILES
CC(=O)C1=CC=C(C=C1)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C18H15BrCl3N3O2S/c1-10(26)11-4-8-14(9-5-11)23-17(28)25-16(18(20,21)22)24-15(27)12-2-6-13(19)7-3-12/h2-9,16H,1H3,(H,24,27)(H2,23,25,28)
InChIKey
ZSMGIAATUADGGO-UHFFFAOYSA-N
Compound name
N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-4-bromobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.9134 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.92068 196.7
[M+Na]+ 543.90262 198.5
[M+NH4]+ 538.94722 199.5
[M+K]+ 559.87656 196.5
[M-H]- 519.90612 197.9
[M+Na-2H]- 541.88807 199.5
[M]+ 520.91285 197.1
[M]- 520.91395 197.1
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.