CID 20273

2,5-thiophenedicarboxylic acid

Structural Information

Molecular Formula
C6H4O4S
SMILES
C1=C(SC(=C1)C(=O)O)C(=O)O
InChI
InChI=1S/C6H4O4S/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)
InChIKey
YCGAZNXXGKTASZ-UHFFFAOYSA-N
Compound name
thiophene-2,5-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

15
References

2750
Patents

171.98303 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.990306 132.7
[M+Na]+ 194.972248 141.1
[M-H]- 170.975754 134.4
[M+NH4]+ 190.016853 153.7
[M+K]+ 210.946188 139.2
[M+H-H2O]+ 154.980290 128.2
[M+HCOO]- 216.981231 149.7
[M+CH3COO]- 230.996881 170.3
[M+Na-2H]- 192.957696 133.0
[M]+ 171.98248142 134.2
[M]- 171.98357858 134.2
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