CID 18441892

603999-23-1

Structural Information

Molecular Formula
C7H7NO4S
SMILES
C1COC(O1)C2=NC=C(S2)C(=O)O
InChI
InChI=1S/C7H7NO4S/c9-6(10)4-3-8-5(13-4)7-11-1-2-12-7/h3,7H,1-2H2,(H,9,10)
InChIKey
YDRYBXHGSZTEQJ-UHFFFAOYSA-N
Compound name
2-(1,3-dioxolan-2-yl)-1,3-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

201.00958 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.01686 139.4
[M+Na]+ 223.99880 147.8
[M-H]- 200.00230 145.6
[M+NH4]+ 219.04340 157.9
[M+K]+ 239.97274 148.8
[M+H-H2O]+ 184.00684 134.8
[M+HCOO]- 246.00778 155.5
[M+CH3COO]- 260.02343 175.5
[M+Na-2H]- 221.98425 140.4
[M]+ 201.00903 141.9
[M]- 201.01013 141.9
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