CID 5026950

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

Structural Information

Molecular Formula
C11H10BrCl4N3OS
SMILES
C1=CC=C(C(=C1)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)CCl)Br
InChI
InChI=1S/C11H10BrCl4N3OS/c12-6-3-1-2-4-7(6)17-10(21)19-9(11(14,15)16)18-8(20)5-13/h1-4,9H,5H2,(H,18,20)(H2,17,19,21)
InChIKey
BOGKFWIHRWFAOM-UHFFFAOYSA-N
Compound name
N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-2-chloroacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.8482 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.85548 173.9
[M+Na]+ 473.83742 183.1
[M-H]- 449.84092 177.3
[M+NH4]+ 468.88202 187.8
[M+K]+ 489.81136 167.4
[M+H-H2O]+ 433.84546 175.6
[M+HCOO]- 495.84640 170.5
[M+CH3COO]- 509.86205 222.5
[M+Na-2H]- 471.82287 175.2
[M]+ 450.84765 191.5
[M]- 450.84875 191.5
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.