CID 3058352

75147-56-7

Structural Information

Molecular Formula
C17H19NO6S2
SMILES
CC(=O)OC1=CC=CC=C1C2N(C(CS2)C(=O)O)C(=O)CCSC(=O)C
InChI
InChI=1S/C17H19NO6S2/c1-10(19)24-14-6-4-3-5-12(14)16-18(13(9-26-16)17(22)23)15(21)7-8-25-11(2)20/h3-6,13,16H,7-9H2,1-2H3,(H,22,23)
InChIKey
XNWRFHDIFVKSNS-UHFFFAOYSA-N
Compound name
2-(2-acetyloxyphenyl)-3-(3-acetylsulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

397.06537 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.07265 190.0
[M+Na]+ 420.05459 194.2
[M-H]- 396.05809 193.2
[M+NH4]+ 415.09919 201.1
[M+K]+ 436.02853 190.6
[M+H-H2O]+ 380.06263 183.6
[M+HCOO]- 442.06357 195.8
[M+CH3COO]- 456.07922 214.0
[M+Na-2H]- 418.04004 183.1
[M]+ 397.06482 194.5
[M]- 397.06592 194.5
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

patents stripe