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

6
Patents

166.00885 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.016126 139.0
[M+Na]+ 188.998068 151.0
[M-H]- 165.001574 142.7
[M+NH4]+ 184.042673 159.9
[M+K]+ 204.972008 148.0
[M+H-H2O]+ 149.006110 128.2
[M+HCOO]- 211.007051 153.6
[M+CH3COO]- 225.022701 183.8
[M+Na-2H]- 186.983516 139.5
[M]+ 166.00830142 137.3
[M]- 166.00939858 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