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

19
Patents

297.8299 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.83718 132.0
[M+Na]+ 320.81912 145.0
[M-H]- 296.82262 138.8
[M+NH4]+ 315.86372 153.0
[M+K]+ 336.79306 129.0
[M+H-H2O]+ 280.82716 140.9
[M+HCOO]- 342.82810 144.7
[M+CH3COO]- 356.84375 198.8
[M+Na-2H]- 318.80457 136.3
[M]+ 297.82935 167.6
[M]- 297.83045 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