CID 4678065

N-(1-(((3-bromoanilino)carbothioyl)amino)-2,2-dichloroethyl)-4-methylbenzamide

Structural Information

Molecular Formula
C17H16BrCl2N3OS
SMILES
CC1=CC=C(C=C1)C(=O)NC(C(Cl)Cl)NC(=S)NC2=CC(=CC=C2)Br
InChI
InChI=1S/C17H16BrCl2N3OS/c1-10-5-7-11(8-6-10)16(24)22-15(14(19)20)23-17(25)21-13-4-2-3-12(18)9-13/h2-9,14-15H,1H3,(H,22,24)(H2,21,23,25)
InChIKey
HTASUBZDWMBQBZ-UHFFFAOYSA-N
Compound name
N-[1-[(3-bromophenyl)carbamothioylamino]-2,2-dichloroethyl]-4-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.95746 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.964736 183.8
[M+Na]+ 481.946678 192.2
[M-H]- 457.950184 191.8
[M+NH4]+ 476.991283 197.3
[M+K]+ 497.920618 176.2
[M+H-H2O]+ 441.954720 183.0
[M+HCOO]- 503.955661 190.3
[M+CH3COO]- 517.971311 228.4
[M+Na-2H]- 479.932126 184.6
[M]+ 458.95691142 204.0
[M]- 458.95800858 204.0
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.