CID 2898083

Ethyl 1-{[(2-bromoanilino)carbothioyl]amino}-2,2,2-trichloroethylcarbamate

Structural Information

Molecular Formula
C12H13BrCl3N3O2S
SMILES
CCOC(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC1=CC=CC=C1Br
InChI
InChI=1S/C12H13BrCl3N3O2S/c1-2-21-11(20)19-9(12(14,15)16)18-10(22)17-8-6-4-3-5-7(8)13/h3-6,9H,2H2,1H3,(H,19,20)(H2,17,18,22)
InChIKey
NXXQKZWDSKDXTQ-UHFFFAOYSA-N
Compound name
ethyl N-[1-[(2-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.89774 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.90502 176.0
[M+Na]+ 469.88696 185.1
[M-H]- 445.89046 180.7
[M+NH4]+ 464.93156 190.4
[M+K]+ 485.86090 169.6
[M+H-H2O]+ 429.89500 176.8
[M+HCOO]- 491.89594 177.5
[M+CH3COO]- 505.91159 222.0
[M+Na-2H]- 467.87241 178.2
[M]+ 446.89719 196.6
[M]- 446.89829 196.6
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.