CID 11458108

76275-87-1

Structural Information

Molecular Formula
C7H7NO3S
SMILES
CC(=O)C1=NC(=CS1)C(=O)OC
InChI
InChI=1S/C7H7NO3S/c1-4(9)6-8-5(3-12-6)7(10)11-2/h3H,1-2H3
InChIKey
NKGHYFIJEUOADI-UHFFFAOYSA-N
Compound name
methyl 2-acetyl-1,3-thiazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

185.01466 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.021936 136.7
[M+Na]+ 208.003878 146.1
[M-H]- 184.007384 140.0
[M+NH4]+ 203.048483 157.7
[M+K]+ 223.977818 145.2
[M+H-H2O]+ 168.011920 131.1
[M+HCOO]- 230.012861 155.2
[M+CH3COO]- 244.028511 178.3
[M+Na-2H]- 205.989326 137.3
[M]+ 185.01411142 141.4
[M]- 185.01520858 141.4
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