CID 66697784

4,5-dibromo-3-methoxythiophene-2-carboxylic acid

Structural Information

Molecular Formula
C6H4Br2O3S
SMILES
COC1=C(SC(=C1Br)Br)C(=O)O
InChI
InChI=1S/C6H4Br2O3S/c1-11-3-2(7)5(8)12-4(3)6(9)10/h1H3,(H,9,10)
InChIKey
KRPZDVMWQRIHOA-UHFFFAOYSA-N
Compound name
4,5-dibromo-3-methoxythiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

313.8248 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.83208 133.2
[M+Na]+ 336.81402 146.4
[M-H]- 312.81752 140.1
[M+NH4]+ 331.85862 153.7
[M+K]+ 352.78796 130.7
[M+H-H2O]+ 296.82206 141.8
[M+HCOO]- 358.82300 145.9
[M+CH3COO]- 372.83865 201.2
[M+Na-2H]- 334.79947 137.0
[M]+ 313.82425 170.0
[M]- 313.82535 170.0
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