CID 68226619

1400661-53-1

Structural Information

Molecular Formula
C8H8O4S
SMILES
CC1=C(SC(=C1)C(=O)O)C(=O)OC
InChI
InChI=1S/C8H8O4S/c1-4-3-5(7(9)10)13-6(4)8(11)12-2/h3H,1-2H3,(H,9,10)
InChIKey
MXXIBUKFKYBEBG-UHFFFAOYSA-N
Compound name
5-methoxycarbonyl-4-methylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

200.01433 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.02161 142.7
[M+Na]+ 223.00355 151.8
[M+NH4]+ 218.04815 149.5
[M+K]+ 238.97749 148.3
[M-H]- 199.00705 141.9
[M+Na-2H]- 220.98900 144.9
[M]+ 200.01378 143.8
[M]- 200.01488 143.8
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