CID 818352

5-(methoxycarbonyl)thiophene-2-carboxylic acid

Structural Information

Molecular Formula
C7H6O4S
SMILES
COC(=O)C1=CC=C(S1)C(=O)O
InChI
InChI=1S/C7H6O4S/c1-11-7(10)5-3-2-4(12-5)6(8)9/h2-3H,1H3,(H,8,9)
InChIKey
HYHZGBOWRWIEGW-UHFFFAOYSA-N
Compound name
5-methoxycarbonylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

304
Patents

185.99867 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.005946 136.9
[M+Na]+ 208.987888 145.5
[M-H]- 184.991394 140.0
[M+NH4]+ 204.032493 158.2
[M+K]+ 224.961828 144.2
[M+H-H2O]+ 168.995930 132.1
[M+HCOO]- 230.996871 155.2
[M+CH3COO]- 245.012521 175.1
[M+Na-2H]- 206.973336 137.2
[M]+ 185.99812142 140.6
[M]- 185.99921858 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

literature stripe

Patent stripe

patents stripe