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]+ 187.005946 137.2
[M+Na]+ 208.987888 145.2
[M-H]- 184.991394 138.8
[M+NH4]+ 204.032493 157.7
[M+K]+ 224.961828 143.0
[M+H-H2O]+ 168.995930 132.5
[M+HCOO]- 230.996871 153.9
[M+CH3COO]- 245.012521 173.3
[M+Na-2H]- 206.973336 137.0
[M]+ 185.99812142 139.1
[M]- 185.99921858 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