CID 24212743

3-bromo-n-(3-chloro-4-methylphenyl)-1-benzothiophene-2-carboxamide

Structural Information

Molecular Formula
C16H11BrClNOS
SMILES
CC1=C(C=C(C=C1)NC(=O)C2=C(C3=CC=CC=C3S2)Br)Cl
InChI
InChI=1S/C16H11BrClNOS/c1-9-6-7-10(8-12(9)18)19-16(20)15-14(17)11-4-2-3-5-13(11)21-15/h2-8H,1H3,(H,19,20)
InChIKey
ZRNJBUIQPCLKNB-UHFFFAOYSA-N
Compound name
3-bromo-N-(3-chloro-4-methylphenyl)-1-benzothiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.94333 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.95061 171.2
[M+Na]+ 401.93255 186.4
[M-H]- 377.93605 182.7
[M+NH4]+ 396.97715 191.9
[M+K]+ 417.90649 171.6
[M+H-H2O]+ 361.94059 172.1
[M+HCOO]- 423.94153 185.7
[M+CH3COO]- 437.95718 186.1
[M+Na-2H]- 399.91800 174.8
[M]+ 378.94278 195.9
[M]- 378.94388 195.9
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.