CID 236591

4475-24-5

Structural Information

Molecular Formula
C8H8O4S
SMILES
C1=CSC(=C1)CC(C(=O)O)C(=O)O
InChI
InChI=1S/C8H8O4S/c9-7(10)6(8(11)12)4-5-2-1-3-13-5/h1-3,6H,4H2,(H,9,10)(H,11,12)
InChIKey
PGGOEUVKDHKGKQ-UHFFFAOYSA-N
Compound name
2-(thiophen-2-ylmethyl)propanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

66
Patents

200.01433 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.02161 142.7
[M+Na]+ 223.00355 150.0
[M+NH4]+ 218.04815 149.0
[M+K]+ 238.97749 147.4
[M-H]- 199.00705 141.0
[M+Na-2H]- 220.98900 144.4
[M]+ 200.01378 143.2
[M]- 200.01488 143.2
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