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
1
Annotation Hits

3
References

50
Patents

436.77203 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.77931 147.3
[M+Na]+ 459.76125 156.2
[M-H]- 435.76475 155.1
[M+NH4]+ 454.80585 161.9
[M+K]+ 475.73519 140.3
[M+H-H2O]+ 419.76929 161.9
[M+HCOO]- 481.77023 156.3
[M+CH3COO]- 495.78588 226.9
[M+Na-2H]- 457.74670 150.6
[M]+ 436.77148 188.9
[M]- 436.77258 188.9
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.