CID 4419950

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

Structural Information

Molecular Formula
C16H14BrCl2N3OS
SMILES
C1=CC=C(C=C1)C(=O)NC(C(Cl)Cl)NC(=S)NC2=CC=C(C=C2)Br
InChI
InChI=1S/C16H14BrCl2N3OS/c17-11-6-8-12(9-7-11)20-16(24)22-14(13(18)19)21-15(23)10-4-2-1-3-5-10/h1-9,13-14H,(H,21,23)(H2,20,22,24)
InChIKey
IZCQXZVEHIXYKU-UHFFFAOYSA-N
Compound name
N-[1-[(4-bromophenyl)carbamothioylamino]-2,2-dichloroethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.9418 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.94908 179.3
[M+Na]+ 467.93102 187.3
[M-H]- 443.93452 187.1
[M+NH4]+ 462.97562 193.0
[M+K]+ 483.90496 171.5
[M+H-H2O]+ 427.93906 178.5
[M+HCOO]- 489.94000 186.2
[M+CH3COO]- 503.95565 224.6
[M+Na-2H]- 465.91647 181.2
[M]+ 444.94125 198.8
[M]- 444.94235 198.8
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.