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 201.4
[M+Na]+ 591.92372 210.1
[M-H]- 567.92722 209.0
[M+NH4]+ 586.96832 211.4
[M+K]+ 607.89766 195.9
[M+H-H2O]+ 551.93176 201.1
[M+HCOO]- 613.93270 202.7
[M+CH3COO]- 627.94835 244.2
[M+Na-2H]- 589.90917 202.3
[M]+ 568.93395 226.4
[M]- 568.93505 226.4
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.