CID 16429036

623935-91-1

Structural Information

Molecular Formula
C27H29N3O3S2
SMILES
CCCCCCN1C(=O)/C(=C/C2=CN(N=C2C3=CC(=C(C=C3)OC)OC)C4=CC=CC=C4)/SC1=S
InChI
InChI=1S/C27H29N3O3S2/c1-4-5-6-10-15-29-26(31)24(35-27(29)34)17-20-18-30(21-11-8-7-9-12-21)28-25(20)19-13-14-22(32-2)23(16-19)33-3/h7-9,11-14,16-18H,4-6,10,15H2,1-3H3/b24-17-
InChIKey
MQKQKBHONKLUQW-ULJHMMPZSA-N
Compound name
(5Z)-5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

507.16504 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.17232 223.8
[M+Na]+ 530.15426 236.4
[M+NH4]+ 525.19886 229.4
[M+K]+ 546.12820 227.5
[M-H]- 506.15776 229.0
[M+Na-2H]- 528.13971 228.9
[M]+ 507.16449 228.0
[M]- 507.16559 228.0
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.