CID 6447947

4-((3,4-dihydroxy-5-((phenylthio)methyl)phenyl)methylene)-1-phenyl-3,5-pyrazolidinedione

Structural Information

Molecular Formula
C23H18N2O4S
SMILES
C1=CC=C(C=C1)N2C(=O)/C(=C\C3=CC(=C(C(=C3)O)O)CSC4=CC=CC=C4)/C(=O)N2
InChI
InChI=1S/C23H18N2O4S/c26-20-13-15(11-16(21(20)27)14-30-18-9-5-2-6-10-18)12-19-22(28)24-25(23(19)29)17-7-3-1-4-8-17/h1-13,26-27H,14H2,(H,24,28)/b19-12-
InChIKey
HNWMUVCZGPGBEL-UNOMPAQXSA-N
Compound name
(4Z)-4-[[3,4-dihydroxy-5-(phenylsulfanylmethyl)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.09872 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.10600 199.3
[M+Na]+ 441.08794 207.1
[M-H]- 417.09144 206.3
[M+NH4]+ 436.13254 206.9
[M+K]+ 457.06188 198.1
[M+H-H2O]+ 401.09598 190.2
[M+HCOO]- 463.09692 210.6
[M+CH3COO]- 477.11257 207.1
[M+Na-2H]- 439.07339 195.3
[M]+ 418.09817 198.1
[M]- 418.09927 198.1
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.