CID 2897972

N-(1-(((2-br-anilino)carbothioyl)amino)-2,2,2-trichloroethyl)-2-methylbenzamide

Structural Information

Molecular Formula
C17H15BrCl3N3OS
SMILES
CC1=CC=CC=C1C(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC2=CC=CC=C2Br
InChI
InChI=1S/C17H15BrCl3N3OS/c1-10-6-2-3-7-11(10)14(25)23-15(17(19,20)21)24-16(26)22-13-9-5-4-8-12(13)18/h2-9,15H,1H3,(H,23,25)(H2,22,24,26)
InChIKey
KAYFXOQNAXEBRV-UHFFFAOYSA-N
Compound name
N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.9185 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.92578 188.3
[M+Na]+ 515.90772 197.4
[M-H]- 491.91122 195.6
[M+NH4]+ 510.95232 200.9
[M+K]+ 531.88166 181.2
[M+H-H2O]+ 475.91576 188.5
[M+HCOO]- 537.91670 189.5
[M+CH3COO]- 551.93235 231.1
[M+Na-2H]- 513.89317 190.1
[M]+ 492.91795 208.4
[M]- 492.91905 208.4
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.