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]+ 250.90082 137.2
[M+Na]+ 272.88276 149.8
[M-H]- 248.88626 141.9
[M+NH4]+ 267.92736 159.0
[M+K]+ 288.85670 138.5
[M+H-H2O]+ 232.89080 138.3
[M+HCOO]- 294.89174 152.2
[M+CH3COO]- 308.90739 182.1
[M+Na-2H]- 270.86821 139.0
[M]+ 249.89299 157.4
[M]- 249.89409 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.