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
3
Annotation Hits

8
References

502
Patents

185.99867 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.005946 138.4
[M+Na]+ 208.987888 145.2
[M-H]- 184.991394 139.7
[M+NH4]+ 204.032493 158.5
[M+K]+ 224.961828 143.6
[M+H-H2O]+ 168.995930 133.5
[M+HCOO]- 230.996871 154.1
[M+CH3COO]- 245.012521 173.0
[M+Na-2H]- 206.973336 137.7
[M]+ 185.99812142 139.2
[M]- 185.99921858 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