CID 88782

3-thiophenemalonic acid

Structural Information

Molecular Formula
C7H6O4S
SMILES
C1=CSC=C1C(C(=O)O)C(=O)O
InChI
InChI=1S/C7H6O4S/c8-6(9)5(7(10)11)4-1-2-12-3-4/h1-3,5H,(H,8,9)(H,10,11)
InChIKey
GCOOGCQWQFRJEK-UHFFFAOYSA-N
Compound name
2-thiophen-3-ylpropanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

461
Patents

185.99867 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.00595 138.4
[M+Na]+ 208.98789 145.2
[M-H]- 184.99139 139.7
[M+NH4]+ 204.03249 158.5
[M+K]+ 224.96183 143.6
[M+H-H2O]+ 168.99593 133.5
[M+HCOO]- 230.99687 154.1
[M+CH3COO]- 245.01252 173.0
[M+Na-2H]- 206.97334 137.7
[M]+ 185.99812 139.2
[M]- 185.99922 139.2
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