CID 2756583

2-(1,3-benzodioxol-5-yl)-4-thiazolidinecarboxylic acid

Structural Information

Molecular Formula
C11H11NO4S
SMILES
C1C(NC(S1)C2=CC3=C(C=C2)OCO3)C(=O)O
InChI
InChI=1S/C11H11NO4S/c13-11(14)7-4-17-10(12-7)6-1-2-8-9(3-6)16-5-15-8/h1-3,7,10,12H,4-5H2,(H,13,14)
InChIKey
XFGXAJCIOOXIGL-UHFFFAOYSA-N
Compound name
2-(1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

3
Patents

253.04088 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.04816 152.7
[M+Na]+ 276.03010 160.3
[M-H]- 252.03360 158.1
[M+NH4]+ 271.07470 169.6
[M+K]+ 292.00404 159.3
[M+H-H2O]+ 236.03814 148.7
[M+HCOO]- 298.03908 164.6
[M+CH3COO]- 312.05473 164.6
[M+Na-2H]- 274.01555 152.9
[M]+ 253.04033 153.0
[M]- 253.04143 153.0
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

No patent data available for this compound.