CID 12694452

2-(2,5-dibromothiophen-3-yl)acetic acid

Structural Information

Molecular Formula
C6H4Br2O2S
SMILES
C1=C(SC(=C1CC(=O)O)Br)Br
InChI
InChI=1S/C6H4Br2O2S/c7-4-1-3(2-5(9)10)6(8)11-4/h1H,2H2,(H,9,10)
InChIKey
TXWCVMIANHTMBE-UHFFFAOYSA-N
Compound name
2-(2,5-dibromothiophen-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

297.8299 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.837176 132.0
[M+Na]+ 320.819118 145.0
[M-H]- 296.822624 138.8
[M+NH4]+ 315.863723 153.0
[M+K]+ 336.793058 129.0
[M+H-H2O]+ 280.827160 140.9
[M+HCOO]- 342.828101 144.7
[M+CH3COO]- 356.843751 198.8
[M+Na-2H]- 318.804566 136.3
[M]+ 297.82935142 167.6
[M]- 297.83044858 167.6
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