CID 27448

Tibrofan

Structural Information

Molecular Formula

C₁₁H₆Br₃NOS

SMILES

C1=CC(=CC=C1NC(=O)C2=CC(=C(S2)Br)Br)Br

InChI

InChI=1S/C11H6Br3NOS/c12-6-1-3-7(4-2-6)15-11(16)9-5-8(13)10(14)17-9/h1-5H,(H,15,16)

InChIKey

ZLWLKVQCHZSSEL-UHFFFAOYSA-N

Compound name

4,5-dibromo-N-(4-bromophenyl)thiophene-2-carboxamide

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 50
Patents: 436.77203 Da
Monoisotopic Mass: 5.2
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]+	437.779306	147.3
[M+Na]+	459.761248	156.2
[M-H]-	435.764754	155.1
[M+NH4]+	454.805853	161.9
[M+K]+	475.735188	140.3
[M+H-H2O]+	419.769290	161.9
[M+HCOO]-	481.770231	156.3
[M+CH3COO]-	495.785881	226.9
[M+Na-2H]-	457.746696	150.6
[M]+	436.77148142	188.9
[M]-	436.77257858	188.9

Literature stripe

literature stripe

Patent stripe

patents stripe