CID 818982

57233-98-4

Structural Information

Molecular Formula
C6H3BrO4S
SMILES
C1=C(C(=C(S1)C(=O)O)Br)C(=O)O
InChI
InChI=1S/C6H3BrO4S/c7-3-2(5(8)9)1-12-4(3)6(10)11/h1H,(H,8,9)(H,10,11)
InChIKey
MEDPKIVWBXQFAW-UHFFFAOYSA-N
Compound name
3-bromothiophene-2,4-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.89354 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.900816 137.2
[M+Na]+ 272.882758 149.8
[M-H]- 248.886264 141.9
[M+NH4]+ 267.927363 159.0
[M+K]+ 288.856698 138.5
[M+H-H2O]+ 232.890800 138.3
[M+HCOO]- 294.891741 152.2
[M+CH3COO]- 308.907391 182.1
[M+Na-2H]- 270.868206 139.0
[M]+ 249.89299142 157.4
[M]- 249.89408858 157.4
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

No patent data available for this compound.