CID 65946

Telmesteine

Structural Information

Molecular Formula
C7H11NO4S
SMILES
CCOC(=O)N1CSC[C@H]1C(=O)O
InChI
InChI=1S/C7H11NO4S/c1-2-12-7(11)8-4-13-3-5(8)6(9)10/h5H,2-4H2,1H3,(H,9,10)/t5-/m0/s1
InChIKey
XBJWOGLKABXFJE-YFKPBYRVSA-N
Compound name
(4R)-3-ethoxycarbonyl-1,3-thiazolidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

8
References

484
Patents

205.04088 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.048156 143.9
[M+Na]+ 228.030098 150.4
[M-H]- 204.033604 144.7
[M+NH4]+ 223.074703 163.0
[M+K]+ 244.004038 149.7
[M+H-H2O]+ 188.038140 138.3
[M+HCOO]- 250.039081 158.1
[M+CH3COO]- 264.054731 177.9
[M+Na-2H]- 226.015546 142.3
[M]+ 205.04033142 145.2
[M]- 205.04142858 145.2
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