CID 2887336

303062-67-1

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]+ 521.920676 192.6
[M+Na]+ 543.902618 201.0
[M-H]- 519.906124 199.9
[M+NH4]+ 538.947223 204.0
[M+K]+ 559.876558 185.3
[M+H-H2O]+ 503.910660 192.8
[M+HCOO]- 565.911601 193.1
[M+CH3COO]- 579.927251 235.7
[M+Na-2H]- 541.888066 193.6
[M]+ 520.91285142 213.2
[M]- 520.91394858 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.