CID 98151

Einecs 251-055-4

Structural Information

Molecular Formula
C8H9NO2S2
SMILES
C1C(NC(S1)C2=CC=CS2)C(=O)O
InChI
InChI=1S/C8H9NO2S2/c10-8(11)5-4-13-7(9-5)6-2-1-3-12-6/h1-3,5,7,9H,4H2,(H,10,11)
InChIKey
ZUDFHYZUQCNUJF-UHFFFAOYSA-N
Compound name
2-thiophen-2-yl-1,3-thiazolidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

25
Patents

215.00748 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.014756 145.7
[M+Na]+ 237.996698 153.9
[M-H]- 214.000204 149.0
[M+NH4]+ 233.041303 166.0
[M+K]+ 253.970638 150.0
[M+H-H2O]+ 198.004740 141.2
[M+HCOO]- 260.005681 155.8
[M+CH3COO]- 274.021331 157.5
[M+Na-2H]- 235.982146 142.3
[M]+ 215.00693142 144.3
[M]- 215.00802858 144.3
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