CID 66570499

5-bromo-3-chlorothiophene-2-carboxylic acid

Structural Information

Molecular Formula
C5H2BrClO2S
SMILES
C1=C(SC(=C1Cl)C(=O)O)Br
InChI
InChI=1S/C5H2BrClO2S/c6-3-1-2(7)4(10-3)5(8)9/h1H,(H,8,9)
InChIKey
DUUPWFRCVBAIKZ-UHFFFAOYSA-N
Compound name
5-bromo-3-chlorothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

65
Patents

239.86475 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.872026 132.1
[M+Na]+ 262.853968 147.3
[M-H]- 238.857474 138.7
[M+NH4]+ 257.898573 156.4
[M+K]+ 278.827908 134.3
[M+H-H2O]+ 222.862010 134.7
[M+HCOO]- 284.862951 145.2
[M+CH3COO]- 298.878601 181.4
[M+Na-2H]- 260.839416 135.5
[M]+ 239.86420142 154.1
[M]- 239.86529858 154.1
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