CID 5344034

1854095-68-3

Structural Information

Molecular Formula
C17H20N2O3S2
SMILES
CC(C)C(C(=O)O)N1C(=O)/C(=C/C2=CC=C(C=C2)N(C)C)/SC1=S
InChI
InChI=1S/C17H20N2O3S2/c1-10(2)14(16(21)22)19-15(20)13(24-17(19)23)9-11-5-7-12(8-6-11)18(3)4/h5-10,14H,1-4H3,(H,21,22)/b13-9-
InChIKey
POLAXLQUQUEMGA-LCYFTJDESA-N
Compound name
2-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

364.09152 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.09880 183.6
[M+Na]+ 387.08074 189.0
[M-H]- 363.08424 188.5
[M+NH4]+ 382.12534 196.9
[M+K]+ 403.05468 184.1
[M+H-H2O]+ 347.08878 177.1
[M+HCOO]- 409.08972 190.9
[M+CH3COO]- 423.10537 217.5
[M+Na-2H]- 385.06619 176.2
[M]+ 364.09097 185.6
[M]- 364.09207 185.6
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

No patent data available for this compound.