CID 3304444

3,4,5-trimethoxy-n-(2,2,2-trichloro-1-{[(2,6-dibromo-4-methoxyanilino)carbothioyl]amino}ethyl)benzamide

Structural Information

Molecular Formula
C20H20Br2Cl3N3O5S
SMILES
COC1=CC(=C(C(=C1)Br)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C2=CC(=C(C(=C2)OC)OC)OC)Br
InChI
InChI=1S/C20H20Br2Cl3N3O5S/c1-30-10-7-11(21)15(12(22)8-10)26-19(34)28-18(20(23,24)25)27-17(29)9-5-13(31-2)16(33-4)14(6-9)32-3/h5-8,18H,1-4H3,(H,27,29)(H2,26,28,34)
InChIKey
GEBHQHPYMQTXMM-UHFFFAOYSA-N
Compound name
3,4,5-trimethoxy-N-[2,2,2-trichloro-1-[(2,6-dibromo-4-methoxyphenyl)carbamothioylamino]ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

676.8556 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.86288 199.3
[M+Na]+ 699.84482 207.6
[M-H]- 675.84832 206.9
[M+NH4]+ 694.88942 207.6
[M+K]+ 715.81876 189.6
[M+H-H2O]+ 659.85286 204.9
[M+HCOO]- 721.85380 198.0
[M+CH3COO]- 735.86945 255.2
[M+Na-2H]- 697.83027 199.6
[M]+ 676.85505 238.3
[M]- 676.85615 238.3
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.