CID 53983370

3-(3-bromothiophen-2-yl)-2-oxopropanoic acid

Structural Information

Molecular Formula
C7H5BrO3S
SMILES
C1=CSC(=C1Br)CC(=O)C(=O)O
InChI
InChI=1S/C7H5BrO3S/c8-4-1-2-12-6(4)3-5(9)7(10)11/h1-2H,3H2,(H,10,11)
InChIKey
JZUJOIBEDHRROV-UHFFFAOYSA-N
Compound name
3-(3-bromothiophen-2-yl)-2-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

247.91428 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.92156 139.4
[M+Na]+ 270.90350 151.6
[M-H]- 246.90700 145.1
[M+NH4]+ 265.94810 161.9
[M+K]+ 286.87744 140.6
[M+H-H2O]+ 230.91154 140.3
[M+HCOO]- 292.91248 155.4
[M+CH3COO]- 306.92813 184.2
[M+Na-2H]- 268.88895 141.6
[M]+ 247.91373 160.1
[M]- 247.91483 160.1
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