CID 1201192

{(5z)-4-oxo-5-[4-(propan-2-yl)benzylidene]-2-thioxo-1,3-thiazolidin-3-yl}acetic acid

Structural Information

Molecular Formula
C15H15NO3S2
SMILES
CC(C)C1=CC=C(C=C1)/C=C\2/C(=O)N(C(=S)S2)CC(=O)O
InChI
InChI=1S/C15H15NO3S2/c1-9(2)11-5-3-10(4-6-11)7-12-14(19)16(8-13(17)18)15(20)21-12/h3-7,9H,8H2,1-2H3,(H,17,18)/b12-7-
InChIKey
HMBZKKVQUCQJPG-GHXNOFRVSA-N
Compound name
2-[(5Z)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

321.04935 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.05663 172.0
[M+Na]+ 344.03857 179.7
[M-H]- 320.04207 176.0
[M+NH4]+ 339.08317 187.0
[M+K]+ 360.01251 173.4
[M+H-H2O]+ 304.04661 166.2
[M+HCOO]- 366.04755 179.8
[M+CH3COO]- 380.06320 202.5
[M+Na-2H]- 342.02402 165.8
[M]+ 321.04880 173.3
[M]- 321.04990 173.3
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