CID 2887312

4-br-n-(2,2,2-trichloro-1-(((2,5-dimethoxyanilino)carbothioyl)amino)et)benzamide

Structural Information

Molecular Formula
C18H17BrCl3N3O3S
SMILES
COC1=CC(=C(C=C1)OC)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C18H17BrCl3N3O3S/c1-27-12-7-8-14(28-2)13(9-12)23-17(29)25-16(18(20,21)22)24-15(26)10-3-5-11(19)6-4-10/h3-9,16H,1-2H3,(H,24,26)(H2,23,25,29)
InChIKey
MVQWUFHLHPKGPI-UHFFFAOYSA-N
Compound name
4-bromo-N-[2,2,2-trichloro-1-[(2,5-dimethoxyphenyl)carbamothioylamino]ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.92395 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.93123 195.8
[M+Na]+ 561.91317 204.6
[M-H]- 537.91667 203.3
[M+NH4]+ 556.95777 206.8
[M+K]+ 577.88711 189.7
[M+H-H2O]+ 521.92121 195.7
[M+HCOO]- 583.92215 197.2
[M+CH3COO]- 597.93780 238.6
[M+Na-2H]- 559.89862 197.3
[M]+ 538.92340 219.0
[M]- 538.92450 219.0
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.