CID 801076

Ethyl 2-(cyanomethyl)-1,3-thiazole-4-carboxylate

Structural Information

Molecular Formula
C8H8N2O2S
SMILES
CCOC(=O)C1=CSC(=N1)CC#N
InChI
InChI=1S/C8H8N2O2S/c1-2-12-8(11)6-5-13-7(10-6)3-4-9/h5H,2-3H2,1H3
InChIKey
JNTAHYMCNUOHBN-UHFFFAOYSA-N
Compound name
ethyl 2-(cyanomethyl)-1,3-thiazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

196.03065 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.03793 143.5
[M+Na]+ 219.01987 154.3
[M-H]- 195.02337 146.3
[M+NH4]+ 214.06447 162.0
[M+K]+ 234.99381 152.5
[M+H-H2O]+ 179.02791 130.6
[M+HCOO]- 241.02885 158.8
[M+CH3COO]- 255.04450 192.8
[M+Na-2H]- 217.00532 144.6
[M]+ 196.03010 142.8
[M]- 196.03120 142.8
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