CID 6481655

Chembl22766

Structural Information

Molecular Formula
C16H18N2O4S2
SMILES
C1C(N(CS1)C(=O)C2CSCN2C(=O)OCC3=CC=CC=C3)C=O
InChI
InChI=1S/C16H18N2O4S2/c19-6-13-8-23-10-17(13)15(20)14-9-24-11-18(14)16(21)22-7-12-4-2-1-3-5-12/h1-6,13-14H,7-11H2
InChIKey
PXOOURXXVOQWQK-UHFFFAOYSA-N
Compound name
benzyl 4-(4-formyl-1,3-thiazolidine-3-carbonyl)-1,3-thiazolidine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.0708 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.07808 185.7
[M+Na]+ 389.06002 191.4
[M-H]- 365.06352 192.5
[M+NH4]+ 384.10462 199.6
[M+K]+ 405.03396 188.0
[M+H-H2O]+ 349.06806 179.2
[M+HCOO]- 411.06900 193.8
[M+CH3COO]- 425.08465 206.5
[M+Na-2H]- 387.04547 178.9
[M]+ 366.07025 187.1
[M]- 366.07135 187.1
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.