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 192.6
[M+Na]+ 543.90262 201.0
[M-H]- 519.90612 199.9
[M+NH4]+ 538.94722 204.0
[M+K]+ 559.87656 185.3
[M+H-H2O]+ 503.91066 192.8
[M+HCOO]- 565.91160 193.1
[M+CH3COO]- 579.92725 235.7
[M+Na-2H]- 541.88807 193.6
[M]+ 520.91285 213.2
[M]- 520.91395 213.2
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.