CID 137952382

5-(methoxycarbonyl)-2-methylthiophene-3-carboxylic acid

Structural Information

Molecular Formula
C8H8O4S
SMILES
CC1=C(C=C(S1)C(=O)OC)C(=O)O
InChI
InChI=1S/C8H8O4S/c1-4-5(7(9)10)3-6(13-4)8(11)12-2/h3H,1-2H3,(H,9,10)
InChIKey
QJEKWFGEKYTQGA-UHFFFAOYSA-N
Compound name
5-methoxycarbonyl-2-methylthiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

200.01433 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.02161 140.3
[M+Na]+ 223.00355 149.3
[M-H]- 199.00705 143.6
[M+NH4]+ 218.04815 161.4
[M+K]+ 238.97749 147.8
[M+H-H2O]+ 183.01159 135.7
[M+HCOO]- 245.01253 158.2
[M+CH3COO]- 259.02818 179.3
[M+Na-2H]- 220.98900 139.6
[M]+ 200.01378 144.8
[M]- 200.01488 144.8
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

No patent data available for this compound.