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

18
Patents

185.99867 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.005946 136.2
[M+Na]+ 208.987888 145.0
[M-H]- 184.991394 138.1
[M+NH4]+ 204.032493 156.9
[M+K]+ 224.961828 142.8
[M+H-H2O]+ 168.995930 131.8
[M+HCOO]- 230.996871 152.9
[M+CH3COO]- 245.012521 174.5
[M+Na-2H]- 206.973336 135.4
[M]+ 185.99812142 138.4
[M]- 185.99921858 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