CID 53487863

911466-96-1

Structural Information

Molecular Formula
C7H7NO4S
SMILES
CCOC(=O)C1=NC(=CS1)C(=O)O
InChI
InChI=1S/C7H7NO4S/c1-2-12-7(11)5-8-4(3-13-5)6(9)10/h3H,2H2,1H3,(H,9,10)
InChIKey
CDZCZDWBECKRKA-UHFFFAOYSA-N
Compound name
2-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

145
Patents

201.00958 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.016856 140.3
[M+Na]+ 223.998798 148.9
[M-H]- 200.002304 142.1
[M+NH4]+ 219.043403 159.8
[M+K]+ 239.972738 147.7
[M+H-H2O]+ 184.006840 134.7
[M+HCOO]- 246.007781 157.5
[M+CH3COO]- 260.023431 177.8
[M+Na-2H]- 221.984246 140.6
[M]+ 201.00903142 144.5
[M]- 201.01012858 144.5
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