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

4
Annotation Hits: 4
References: 1545
Patents: 460.84875 Da
Monoisotopic Mass: 5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	461.856026	161.3
[M+Na]+	483.837968	172.7
[M-H]-	459.841474	170.8
[M+NH4]+	478.882573	176.6
[M+K]+	499.811908	154.5
[M+H-H2O]+	443.846010	168.9
[M+HCOO]-	505.846951	169.7
[M+CH3COO]-	519.862601	224.9
[M+Na-2H]-	481.823416	164.3
[M]+	460.84820142	198.7
[M]-	460.84929858	198.7

Literature stripe

literature stripe

Patent stripe

patents stripe