CID 20121160

3-(5-bromothiophen-2-yl)-2-oxopropanoic acid

Structural Information

Molecular Formula
C7H5BrO3S
SMILES
C1=C(SC(=C1)Br)CC(=O)C(=O)O
InChI
InChI=1S/C7H5BrO3S/c8-6-2-1-4(12-6)3-5(9)7(10)11/h1-2H,3H2,(H,10,11)
InChIKey
GJPZYQRSPGPTFL-UHFFFAOYSA-N
Compound name
3-(5-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

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.921556 139.4
[M+Na]+ 270.903498 151.6
[M-H]- 246.907004 145.1
[M+NH4]+ 265.948103 161.9
[M+K]+ 286.877438 140.6
[M+H-H2O]+ 230.911540 140.3
[M+HCOO]- 292.912481 155.4
[M+CH3COO]- 306.928131 184.2
[M+Na-2H]- 268.888946 141.6
[M]+ 247.91373142 160.1
[M]- 247.91482858 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