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
2
Annotation Hits

4
References

207
Patents

184.01941 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.026686 139.2
[M+Na]+ 207.008628 146.6
[M-H]- 183.012134 141.8
[M+NH4]+ 202.053233 160.3
[M+K]+ 222.982568 144.6
[M+H-H2O]+ 167.016670 134.1
[M+HCOO]- 229.017611 157.0
[M+CH3COO]- 243.033261 175.6
[M+Na-2H]- 204.994076 139.4
[M]+ 184.01886142 141.5
[M]- 184.01995858 141.5
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