CID 91981174

31856-45-8

Structural Information

Molecular Formula
C15H16N2O5S3
SMILES
CCOC(=O)C=CC1=C(N(C(=C2C(=O)N(C(=S)S2)CC(=O)O)S1)C)C
InChI
InChI=1S/C15H16N2O5S3/c1-4-22-11(20)6-5-9-8(2)16(3)14(24-9)12-13(21)17(7-10(18)19)15(23)25-12/h5-6H,4,7H2,1-3H3,(H,18,19)
InChIKey
JEPKYSYURZYPCD-UHFFFAOYSA-N
Compound name
2-[5-[5-(3-ethoxy-3-oxoprop-1-enyl)-3,4-dimethyl-1,3-thiazol-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.02213 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.02941 190.3
[M+Na]+ 423.01135 198.1
[M-H]- 399.01485 192.5
[M+NH4]+ 418.05595 202.6
[M+K]+ 438.98529 191.0
[M+H-H2O]+ 383.01939 186.3
[M+HCOO]- 445.02033 191.4
[M+CH3COO]- 459.03598 214.4
[M+Na-2H]- 420.99680 180.8
[M]+ 400.02158 193.4
[M]- 400.02268 193.4
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.