CID 68508924

3-methylthiophene-2,5-dicarboxylic acid

Structural Information

Molecular Formula
C7H6O4S
SMILES
CC1=C(SC(=C1)C(=O)O)C(=O)O
InChI
InChI=1S/C7H6O4S/c1-3-2-4(6(8)9)12-5(3)7(10)11/h2H,1H3,(H,8,9)(H,10,11)
InChIKey
LKJFFKJAHDRBEP-UHFFFAOYSA-N
Compound name
3-methylthiophene-2,5-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

185.99867 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.00595 138.5
[M+Na]+ 208.98789 147.1
[M+NH4]+ 204.03249 145.1
[M+K]+ 224.96183 144.2
[M-H]- 184.99139 137.1
[M+Na-2H]- 206.97334 140.3
[M]+ 185.99812 139.3
[M]- 185.99922 139.3
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

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