CID 3034337

Brotianide

Structural Information

Molecular Formula
C15H10Br2ClNO2S
SMILES
CC(=O)OC1=C(C=C(C=C1Br)Cl)C(=S)NC2=CC=C(C=C2)Br
InChI
InChI=1S/C15H10Br2ClNO2S/c1-8(20)21-14-12(6-10(18)7-13(14)17)15(22)19-11-4-2-9(16)3-5-11/h2-7H,1H3,(H,19,22)
InChIKey
NRFGEDASJHBPPN-UHFFFAOYSA-N
Compound name
[2-bromo-6-[(4-bromophenyl)carbamothioyl]-4-chlorophenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1541
Patents

460.84875 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.85603 158.6
[M+Na]+ 483.83797 154.7
[M+NH4]+ 478.88257 160.5
[M+K]+ 499.81191 159.8
[M-H]- 459.84147 160.6
[M+Na-2H]- 481.82342 161.4
[M]+ 460.84820 158.0
[M]- 460.84930 158.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe