CID 16429030

623935-75-1

Structural Information

Molecular Formula
C22H19N3O3S2
SMILES
CN1C(=O)/C(=C/C2=CN(N=C2C3=CC(=C(C=C3)OC)OC)C4=CC=CC=C4)/SC1=S
InChI
InChI=1S/C22H19N3O3S2/c1-24-21(26)19(30-22(24)29)12-15-13-25(16-7-5-4-6-8-16)23-20(15)14-9-10-17(27-2)18(11-14)28-3/h4-13H,1-3H3/b19-12-
InChIKey
RDUZOZHAFQVBAU-UNOMPAQXSA-N
Compound name
(5Z)-5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

437.0868 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.09408 204.0
[M+Na]+ 460.07602 215.4
[M-H]- 436.07952 214.6
[M+NH4]+ 455.12062 214.8
[M+K]+ 476.04996 207.7
[M+H-H2O]+ 420.08406 196.5
[M+HCOO]- 482.08500 214.9
[M+CH3COO]- 496.10065 213.8
[M+Na-2H]- 458.06147 196.3
[M]+ 437.08625 209.7
[M]- 437.08735 209.7
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

patents stripe