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

2
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

literature stripe

Patent stripe

patents stripe