CID 5906152

624724-48-7

Structural Information

Molecular Formula
C21H15N3O3S2
SMILES
C1=CC=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CC(=O)O)C4=CC=CC=C4
InChI
InChI=1S/C21H15N3O3S2/c25-18(26)13-23-20(27)17(29-21(23)28)11-15-12-24(16-9-5-2-6-10-16)22-19(15)14-7-3-1-4-8-14/h1-12H,13H2,(H,25,26)/b17-11-
InChIKey
QFQDHIXYDLKLMU-BOPFTXTBSA-N
Compound name
2-[(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

421.05548 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.06276 196.2
[M+Na]+ 444.04470 208.6
[M+NH4]+ 439.08930 202.2
[M+K]+ 460.01864 201.6
[M-H]- 420.04820 200.7
[M+Na-2H]- 442.03015 202.4
[M]+ 421.05493 199.9
[M]- 421.05603 199.9
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

patents stripe