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

25
Patents

218.93535 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.942626 132.5
[M+Na]+ 241.924568 145.2
[M-H]- 217.928074 139.6
[M+NH4]+ 236.969173 156.8
[M+K]+ 257.898508 134.1
[M+H-H2O]+ 201.932610 132.8
[M+HCOO]- 263.933551 151.6
[M+CH3COO]- 277.949201 183.9
[M+Na-2H]- 239.910016 136.9
[M]+ 218.93480142 152.4
[M]- 218.93589858 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