CID 13899777

2-(methoxycarbonyl)thiophene-3-carboxylic acid

Structural Information

Molecular Formula
C7H6O4S
SMILES
COC(=O)C1=C(C=CS1)C(=O)O
InChI
InChI=1S/C7H6O4S/c1-11-7(10)5-4(6(8)9)2-3-12-5/h2-3H,1H3,(H,8,9)
InChIKey
XLKOQFSMGITOGW-UHFFFAOYSA-N
Compound name
2-methoxycarbonylthiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

185.99867 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.00595 138.4
[M+Na]+ 208.98789 147.3
[M+NH4]+ 204.03249 145.4
[M+K]+ 224.96183 143.9
[M-H]- 184.99139 137.6
[M+Na-2H]- 206.97334 141.1
[M]+ 185.99812 139.5
[M]- 185.99922 139.5
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