CID 78385

3-(2-thenoyl)propionic acid

Structural Information

Molecular Formula
C8H8O3S
SMILES
C1=CSC(=C1)C(=O)CCC(=O)O
InChI
InChI=1S/C8H8O3S/c9-6(3-4-8(10)11)7-2-1-5-12-7/h1-2,5H,3-4H2,(H,10,11)
InChIKey
ULJMYWHLMLRYSO-UHFFFAOYSA-N
Compound name
4-oxo-4-thiophen-2-ylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

204
Patents

184.01941 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.02669 139.5
[M+Na]+ 207.00863 148.4
[M+NH4]+ 202.05323 147.0
[M+K]+ 222.98257 144.0
[M-H]- 183.01213 139.2
[M+Na-2H]- 204.99408 142.6
[M]+ 184.01886 140.8
[M]- 184.01996 140.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe