CID 86657340

Refchem:892604

Structural Information

Molecular Formula
C9H11NO3S
SMILES
CC(C)(C)OC(=O)C1=CN=C(S1)C=O
InChI
InChI=1S/C9H11NO3S/c1-9(2,3)13-8(12)6-4-10-7(5-11)14-6/h4-5H,1-3H3
InChIKey
ARQAIYQGCZSPPF-UHFFFAOYSA-N
Compound name
tert-butyl 2-formyl-1,3-thiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

213.04596 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.053236 146.6
[M+Na]+ 236.035178 155.8
[M-H]- 212.038684 149.7
[M+NH4]+ 231.079783 166.7
[M+K]+ 252.009118 154.4
[M+H-H2O]+ 196.043220 141.2
[M+HCOO]- 258.044161 163.9
[M+CH3COO]- 272.059811 183.0
[M+Na-2H]- 234.020626 148.2
[M]+ 213.04541142 152.0
[M]- 213.04650858 152.0
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