CID 86609810

Methyl 5-ethynyl-1,3-thiazole-4-carboxylate

Structural Information

Molecular Formula
C7H5NO2S
SMILES
COC(=O)C1=C(SC=N1)C#C
InChI
InChI=1S/C7H5NO2S/c1-3-5-6(7(9)10-2)8-4-11-5/h1,4H,2H3
InChIKey
CSACCPGMGWCKBR-UHFFFAOYSA-N
Compound name
methyl 5-ethynyl-1,3-thiazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

167.0041 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.011376 136.3
[M+Na]+ 189.993318 148.3
[M-H]- 165.996824 138.4
[M+NH4]+ 185.037923 155.8
[M+K]+ 205.967258 145.9
[M+H-H2O]+ 150.001360 124.5
[M+HCOO]- 212.002301 149.9
[M+CH3COO]- 226.017951 183.5
[M+Na-2H]- 187.978766 137.1
[M]+ 167.00355142 134.5
[M]- 167.00464858 134.5
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