CID 2887402

303062-85-3

Structural Information

Molecular Formula
C19H19BrCl3N3O4S
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC2=CC=C(C=C2)Br
InChI
InChI=1S/C19H19BrCl3N3O4S/c1-28-13-8-10(9-14(29-2)15(13)30-3)16(27)25-17(19(21,22)23)26-18(31)24-12-6-4-11(20)5-7-12/h4-9,17H,1-3H3,(H,25,27)(H2,24,26,31)
InChIKey
PFKBSSVFMQZRAC-UHFFFAOYSA-N
Compound name
N-[1-[(4-bromophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3,4,5-trimethoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.9345 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.94178 208.6
[M+Na]+ 591.92372 210.2
[M+NH4]+ 586.96832 210.6
[M+K]+ 607.89766 208.4
[M-H]- 567.92722 209.4
[M+Na-2H]- 589.90917 210.3
[M]+ 568.93395 208.9
[M]- 568.93505 208.9
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.