CID 4429995

303061-98-5

Structural Information

Molecular Formula
C15H13BrCl3N3O2S
SMILES
CC1=CC=C(C=C1)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C2=CC=C(O2)Br
InChI
InChI=1S/C15H13BrCl3N3O2S/c1-8-2-4-9(5-3-8)20-14(25)22-13(15(17,18)19)21-12(23)10-6-7-11(16)24-10/h2-7,13H,1H3,(H,21,23)(H2,20,22,25)
InChIKey
UAKZPAZPRHJFQO-UHFFFAOYSA-N
Compound name
5-bromo-N-[2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

482.89774 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.90502 193.9
[M+Na]+ 505.88696 203.8
[M-H]- 481.89046 202.4
[M+NH4]+ 500.93156 207.4
[M+K]+ 521.86090 189.2
[M+H-H2O]+ 465.89500 194.1
[M+HCOO]- 527.89594 195.6
[M+CH3COO]- 541.91159 227.8
[M+Na-2H]- 503.87241 194.6
[M]+ 482.89719 215.3
[M]- 482.89829 215.3
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.