CID 43831070

Tert-butyl 2-(4-oxo-4,5-dihydro-1,3-thiazol-2-yl)acetate

Structural Information

Molecular Formula
C9H13NO3S
SMILES
CC(C)(C)OC(=O)CC1=NC(=O)CS1
InChI
InChI=1S/C9H13NO3S/c1-9(2,3)13-8(12)4-7-10-6(11)5-14-7/h4-5H2,1-3H3
InChIKey
NBKKBCXVNGZSLG-UHFFFAOYSA-N
Compound name
tert-butyl 2-(4-oxo-1,3-thiazol-2-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

215.06161 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.068886 148.1
[M+Na]+ 238.050828 156.2
[M-H]- 214.054334 150.8
[M+NH4]+ 233.095433 168.0
[M+K]+ 254.024768 155.1
[M+H-H2O]+ 198.058870 142.7
[M+HCOO]- 260.059811 164.0
[M+CH3COO]- 274.075461 183.4
[M+Na-2H]- 236.036276 148.8
[M]+ 215.06106142 152.2
[M]- 215.06215858 152.2
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

No patent data available for this compound.