CID 574151

Methyl 3-thiophenecarboxylate

Structural Information

Molecular Formula
C6H6O2S
SMILES
COC(=O)C1=CSC=C1
InChI
InChI=1S/C6H6O2S/c1-8-6(7)5-2-3-9-4-5/h2-4H,1H3
InChIKey
ZTRAEMILTFNZSM-UHFFFAOYSA-N
Compound name
methyl thiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

689
Patents

142.00885 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.01613 126.9
[M+Na]+ 164.99807 136.0
[M-H]- 141.00157 131.3
[M+NH4]+ 160.04267 150.9
[M+K]+ 180.97201 135.1
[M+H-H2O]+ 125.00611 122.1
[M+HCOO]- 187.00705 147.5
[M+CH3COO]- 201.02270 169.6
[M+Na-2H]- 162.98352 129.6
[M]+ 142.00830 130.2
[M]- 142.00940 130.2
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