CID 87472289

Methyl 3-ethynylthiophene-2-carboxylate

Structural Information

Molecular Formula
C8H6O2S
SMILES
COC(=O)C1=C(C=CS1)C#C
InChI
InChI=1S/C8H6O2S/c1-3-6-4-5-11-7(6)8(9)10-2/h1,4-5H,2H3
InChIKey
DUPKTSBTHMZNEO-UHFFFAOYSA-N
Compound name
methyl 3-ethynylthiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

166.00885 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.01613 139.0
[M+Na]+ 188.99807 151.0
[M-H]- 165.00157 142.7
[M+NH4]+ 184.04267 159.9
[M+K]+ 204.97201 148.0
[M+H-H2O]+ 149.00611 128.2
[M+HCOO]- 211.00705 153.6
[M+CH3COO]- 225.02270 183.8
[M+Na-2H]- 186.98352 139.5
[M]+ 166.00830 137.3
[M]- 166.00940 137.3
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