CID 24212742

853328-66-2

Structural Information

Molecular Formula
C16H12BrNOS
SMILES
CC1=CC(=CC=C1)NC(=O)C2=C(C3=CC=CC=C3S2)Br
InChI
InChI=1S/C16H12BrNOS/c1-10-5-4-6-11(9-10)18-16(19)15-14(17)12-7-2-3-8-13(12)20-15/h2-9H,1H3,(H,18,19)
InChIKey
UWDXCDUCUWHXDL-UHFFFAOYSA-N
Compound name
3-bromo-N-(3-methylphenyl)-1-benzothiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.9823 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.98958 165.3
[M+Na]+ 367.97152 178.7
[M-H]- 343.97502 176.4
[M+NH4]+ 363.01612 186.0
[M+K]+ 383.94546 165.6
[M+H-H2O]+ 327.97956 165.3
[M+HCOO]- 389.98050 184.2
[M+CH3COO]- 403.99615 180.2
[M+Na-2H]- 365.95697 169.8
[M]+ 344.98175 187.6
[M]- 344.98285 187.6
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.