CID 59217960

912639-67-9

Structural Information

Molecular Formula
C8H7NO2S
SMILES
CCOC(=O)C1=C(SC=N1)C#C
InChI
InChI=1S/C8H7NO2S/c1-3-6-7(9-5-12-6)8(10)11-4-2/h1,5H,4H2,2H3
InChIKey
KKFGXFAEXDCPHP-UHFFFAOYSA-N
Compound name
ethyl 5-ethynyl-1,3-thiazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

181.01974 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.02702 140.2
[M+Na]+ 204.00896 151.8
[M-H]- 180.01246 142.2
[M+NH4]+ 199.05356 159.2
[M+K]+ 219.98290 149.2
[M+H-H2O]+ 164.01700 128.2
[M+HCOO]- 226.01794 153.5
[M+CH3COO]- 240.03359 186.2
[M+Na-2H]- 201.99441 140.6
[M]+ 181.01919 138.8
[M]- 181.02029 138.8
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