CID 68508924

89677-40-7

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 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

literature stripe

Patent stripe

patents stripe