CID 86706808

5-bromo-2-formylthiophene-3-carboxylic acid

Structural Information

Molecular Formula
C6H3BrO3S
SMILES
C1=C(SC(=C1C(=O)O)C=O)Br
InChI
InChI=1S/C6H3BrO3S/c7-5-1-3(6(9)10)4(2-8)11-5/h1-2H,(H,9,10)
InChIKey
WZBAFVKLYDTWBZ-UHFFFAOYSA-N
Compound name
5-bromo-2-formylthiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

233.89864 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.90592 133.2
[M+Na]+ 256.88786 147.0
[M-H]- 232.89136 139.4
[M+NH4]+ 251.93246 156.6
[M+K]+ 272.86180 135.7
[M+H-H2O]+ 216.89590 134.5
[M+HCOO]- 278.89684 150.6
[M+CH3COO]- 292.91249 181.6
[M+Na-2H]- 254.87331 136.4
[M]+ 233.89809 154.5
[M]- 233.89919 154.5
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