CID 5904820

623940-40-9

Structural Information

Molecular Formula
C24H21N3O2S2
SMILES
C1CC(OC1)CN2C(=O)/C(=C/C3=CN(N=C3C4=CC=CC=C4)C5=CC=CC=C5)/SC2=S
InChI
InChI=1S/C24H21N3O2S2/c28-23-21(31-24(30)26(23)16-20-12-7-13-29-20)14-18-15-27(19-10-5-2-6-11-19)25-22(18)17-8-3-1-4-9-17/h1-6,8-11,14-15,20H,7,12-13,16H2/b21-14-
InChIKey
RCZRGXKCCQVRPR-STZFKDTASA-N
Compound name
(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.1075 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.11478 206.4
[M+Na]+ 470.09672 216.2
[M-H]- 446.10022 220.3
[M+NH4]+ 465.14132 217.0
[M+K]+ 486.07066 210.0
[M+H-H2O]+ 430.10476 200.3
[M+HCOO]- 492.10570 216.2
[M+CH3COO]- 506.12135 215.8
[M+Na-2H]- 468.08217 196.4
[M]+ 447.10695 207.7
[M]- 447.10805 207.7
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.