CID 12233093

4-(carboxymethyl)thiophene-3-carboxylic acid

Structural Information

Molecular Formula
C7H6O4S
SMILES
C1=C(C(=CS1)C(=O)O)CC(=O)O
InChI
InChI=1S/C7H6O4S/c8-6(9)1-4-2-12-3-5(4)7(10)11/h2-3H,1H2,(H,8,9)(H,10,11)
InChIKey
YMDQYSYJCSCFKX-UHFFFAOYSA-N
Compound name
4-(carboxymethyl)thiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

185.99867 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.00595 137.2
[M+Na]+ 208.98789 145.2
[M-H]- 184.99139 138.8
[M+NH4]+ 204.03249 157.7
[M+K]+ 224.96183 143.0
[M+H-H2O]+ 168.99593 132.5
[M+HCOO]- 230.99687 153.9
[M+CH3COO]- 245.01252 173.3
[M+Na-2H]- 206.97334 137.0
[M]+ 185.99812 139.1
[M]- 185.99922 139.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe