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

50
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 136.9
[M+Na]+ 208.98789 145.5
[M-H]- 184.99139 140.0
[M+NH4]+ 204.03249 158.2
[M+K]+ 224.96183 144.2
[M+H-H2O]+ 168.99593 132.1
[M+HCOO]- 230.99687 155.2
[M+CH3COO]- 245.01252 175.1
[M+Na-2H]- 206.97334 137.2
[M]+ 185.99812 140.6
[M]- 185.99922 140.6
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