CID 21791103

98453-26-0

Structural Information

Molecular Formula
C6H6BrNOS
SMILES
CNC(=O)C1=CC=C(S1)Br
InChI
InChI=1S/C6H6BrNOS/c1-8-6(9)4-2-3-5(7)10-4/h2-3H,1H3,(H,8,9)
InChIKey
AACIFRQMXAAYAM-UHFFFAOYSA-N
Compound name
5-bromo-N-methylthiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

218.93535 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.94263 132.5
[M+Na]+ 241.92457 145.2
[M-H]- 217.92807 139.6
[M+NH4]+ 236.96917 156.8
[M+K]+ 257.89851 134.1
[M+H-H2O]+ 201.93261 132.8
[M+HCOO]- 263.93355 151.6
[M+CH3COO]- 277.94920 183.9
[M+Na-2H]- 239.91002 136.9
[M]+ 218.93480 152.4
[M]- 218.93590 152.4
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

patents stripe