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]+ 182.027016 140.2
[M+Na]+ 204.008958 151.8
[M-H]- 180.012464 142.2
[M+NH4]+ 199.053563 159.2
[M+K]+ 219.982898 149.2
[M+H-H2O]+ 164.017000 128.2
[M+HCOO]- 226.017941 153.5
[M+CH3COO]- 240.033591 186.2
[M+Na-2H]- 201.994406 140.6
[M]+ 181.01919142 138.8
[M]- 181.02028858 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