CID 24973058

5-methylthiophene-2,3-dicarboxylic acid

Structural Information

Molecular Formula
C7H6O4S
SMILES
CC1=CC(=C(S1)C(=O)O)C(=O)O
InChI
InChI=1S/C7H6O4S/c1-3-2-4(6(8)9)5(12-3)7(10)11/h2H,1H3,(H,8,9)(H,10,11)
InChIKey
QJPLLRMTCIBCFS-UHFFFAOYSA-N
Compound name
5-methylthiophene-2,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

185.99867 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.00595 136.2
[M+Na]+ 208.98789 145.0
[M-H]- 184.99139 138.1
[M+NH4]+ 204.03249 156.9
[M+K]+ 224.96183 142.8
[M+H-H2O]+ 168.99593 131.8
[M+HCOO]- 230.99687 152.9
[M+CH3COO]- 245.01252 174.5
[M+Na-2H]- 206.97334 135.4
[M]+ 185.99812 138.4
[M]- 185.99922 138.4
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