CID 21465636

5-bromo-4-(chlorosulfonyl)thiophene-2-carboxylic acid

Structural Information

Molecular Formula
C5H2BrClO4S2
SMILES
C1=C(SC(=C1S(=O)(=O)Cl)Br)C(=O)O
InChI
InChI=1S/C5H2BrClO4S2/c6-4-3(13(7,10)11)1-2(12-4)5(8)9/h1H,(H,8,9)
InChIKey
LCYRDCXUIXGVGL-UHFFFAOYSA-N
Compound name
5-bromo-4-chlorosulfonylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

303.82663 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.83391 138.5
[M+Na]+ 326.81585 153.7
[M-H]- 302.81935 145.1
[M+NH4]+ 321.86045 160.2
[M+K]+ 342.78979 139.9
[M+H-H2O]+ 286.82389 141.4
[M+HCOO]- 348.82483 145.6
[M+CH3COO]- 362.84048 188.5
[M+Na-2H]- 324.80130 141.9
[M]+ 303.82608 161.8
[M]- 303.82718 161.8
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