CID 255853

Thiophene-3,4-dicarboxylic acid

Structural Information

Molecular Formula
C6H4O4S
SMILES
C1=C(C(=CS1)C(=O)O)C(=O)O
InChI
InChI=1S/C6H4O4S/c7-5(8)3-1-11-2-4(3)6(9)10/h1-2H,(H,7,8)(H,9,10)
InChIKey
ZWWLLYJRPKYTDF-UHFFFAOYSA-N
Compound name
thiophene-3,4-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1139
Patents

171.98303 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.99031 132.7
[M+Na]+ 194.97225 141.1
[M-H]- 170.97575 134.4
[M+NH4]+ 190.01685 153.7
[M+K]+ 210.94619 139.2
[M+H-H2O]+ 154.98029 128.2
[M+HCOO]- 216.98123 149.7
[M+CH3COO]- 230.99688 170.3
[M+Na-2H]- 192.95770 133.0
[M]+ 171.98248 134.2
[M]- 171.98358 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