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]+ 459.96474 183.8
[M+Na]+ 481.94668 192.2
[M-H]- 457.95018 191.8
[M+NH4]+ 476.99128 197.3
[M+K]+ 497.92062 176.2
[M+H-H2O]+ 441.95472 183.0
[M+HCOO]- 503.95566 190.3
[M+CH3COO]- 517.97131 228.4
[M+Na-2H]- 479.93213 184.6
[M]+ 458.95691 204.0
[M]- 458.95801 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.