CID 24212614

3-bromo-n-(2,6-dimethylphenyl)-2-thiophenecarboxamide

Structural Information

Molecular Formula
C13H12BrNOS
SMILES
CC1=C(C(=CC=C1)C)NC(=O)C2=C(C=CS2)Br
InChI
InChI=1S/C13H12BrNOS/c1-8-4-3-5-9(2)11(8)15-13(16)12-10(14)6-7-17-12/h3-7H,1-2H3,(H,15,16)
InChIKey
KZTHZUDADBNMJE-UHFFFAOYSA-N
Compound name
3-bromo-N-(2,6-dimethylphenyl)thiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.9823 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.98958 156.4
[M+Na]+ 331.97152 169.0
[M-H]- 307.97502 166.6
[M+NH4]+ 327.01612 177.6
[M+K]+ 347.94546 156.3
[M+H-H2O]+ 291.97956 156.1
[M+HCOO]- 353.98050 174.9
[M+CH3COO]- 367.99615 201.4
[M+Na-2H]- 329.95697 158.5
[M]+ 308.98175 177.3
[M]- 308.98285 177.3
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.