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

178
Patents

201.00958 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.01686 140.3
[M+Na]+ 223.99880 148.9
[M-H]- 200.00230 142.1
[M+NH4]+ 219.04340 159.8
[M+K]+ 239.97274 147.7
[M+H-H2O]+ 184.00684 134.7
[M+HCOO]- 246.00778 157.5
[M+CH3COO]- 260.02343 177.8
[M+Na-2H]- 221.98425 140.6
[M]+ 201.00903 144.5
[M]- 201.01013 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