CID 4393089

N-[1-({[4-(acetylamino)anilino]carbothioyl}amino)-2,2,2-trichloroethyl]-5-bromo-2-furamide

Structural Information

Molecular Formula
C16H14BrCl3N4O3S
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C2=CC=C(O2)Br
InChI
InChI=1S/C16H14BrCl3N4O3S/c1-8(25)21-9-2-4-10(5-3-9)22-15(28)24-14(16(18,19)20)23-13(26)11-6-7-12(17)27-11/h2-7,14H,1H3,(H,21,25)(H,23,26)(H2,22,24,28)
InChIKey
KABFRKGIWYKHJH-UHFFFAOYSA-N
Compound name
N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]-5-bromofuran-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

525.90356 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.91084 202.4
[M+Na]+ 548.89278 210.4
[M-H]- 524.89628 210.7
[M+NH4]+ 543.93738 213.6
[M+K]+ 564.86672 196.3
[M+H-H2O]+ 508.90082 201.8
[M+HCOO]- 570.90176 204.2
[M+CH3COO]- 584.91741 236.6
[M+Na-2H]- 546.87823 202.8
[M]+ 525.90301 223.4
[M]- 525.90411 223.4
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.