CID 12039978

5-bromothiophene-3-carboxylic acid

Structural Information

Molecular Formula
C5H3BrO2S
SMILES
C1=C(SC=C1C(=O)O)Br
InChI
InChI=1S/C5H3BrO2S/c6-4-1-3(2-9-4)5(7)8/h1-2H,(H,7,8)
InChIKey
YCNXGPMGMAKDPM-UHFFFAOYSA-N
Compound name
5-bromothiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

587
Patents

205.90372 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.910996 128.0
[M+Na]+ 228.892938 141.4
[M-H]- 204.896444 134.1
[M+NH4]+ 223.937543 152.4
[M+K]+ 244.866878 130.5
[M+H-H2O]+ 188.900980 129.4
[M+HCOO]- 250.901921 145.4
[M+CH3COO]- 264.917571 176.7
[M+Na-2H]- 226.878386 132.2
[M]+ 205.90317142 148.0
[M]- 205.90426858 148.0
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