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

15
Patents

185.01466 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.02194 136.7
[M+Na]+ 208.00388 146.1
[M-H]- 184.00738 140.0
[M+NH4]+ 203.04848 157.7
[M+K]+ 223.97782 145.2
[M+H-H2O]+ 168.01192 131.1
[M+HCOO]- 230.01286 155.2
[M+CH3COO]- 244.02851 178.3
[M+Na-2H]- 205.98933 137.3
[M]+ 185.01411 141.4
[M]- 185.01521 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