CID 5825932

623940-34-1

Structural Information

Molecular Formula
C23H21N3OS2
SMILES
CCCCN1C(=O)/C(=C/C2=CN(N=C2C3=CC=CC=C3)C4=CC=CC=C4)/SC1=S
InChI
InChI=1S/C23H21N3OS2/c1-2-3-14-25-22(27)20(29-23(25)28)15-18-16-26(19-12-8-5-9-13-19)24-21(18)17-10-6-4-7-11-17/h4-13,15-16H,2-3,14H2,1H3/b20-15-
InChIKey
PYMKQLKALAPBQE-HKWRFOASSA-N
Compound name
(5Z)-3-butyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.1126 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.11988 200.8
[M+Na]+ 442.10182 211.3
[M-H]- 418.10532 210.6
[M+NH4]+ 437.14642 212.3
[M+K]+ 458.07576 202.1
[M+H-H2O]+ 402.10986 192.8
[M+HCOO]- 464.11080 211.3
[M+CH3COO]- 478.12645 210.2
[M+Na-2H]- 440.08727 193.3
[M]+ 419.11205 203.5
[M]- 419.11315 203.5
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.