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]+ 201.021606 140.3
[M+Na]+ 223.003548 149.3
[M-H]- 199.007054 143.6
[M+NH4]+ 218.048153 161.4
[M+K]+ 238.977488 147.8
[M+H-H2O]+ 183.011590 135.7
[M+HCOO]- 245.012531 158.2
[M+CH3COO]- 259.028181 179.3
[M+Na-2H]- 220.988996 139.6
[M]+ 200.01378142 144.8
[M]- 200.01487858 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

patents stripe