CID 5927541

623933-19-7

Structural Information

Molecular Formula
C31H29N3O2S2
SMILES
CCCOC1=CC(=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)C(C)C4=CC=CC=C4)C5=CC=CC=C5)C
InChI
InChI=1S/C31H29N3O2S2/c1-4-17-36-26-15-16-27(21(2)18-26)29-24(20-33(32-29)25-13-9-6-10-14-25)19-28-30(35)34(31(37)38-28)22(3)23-11-7-5-8-12-23/h5-16,18-20,22H,4,17H2,1-3H3/b28-19-
InChIKey
LULQMXVSZJQZTR-USHMODERSA-N
Compound name
(5Z)-5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

539.1701 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.17738 231.8
[M+Na]+ 562.15932 240.5
[M-H]- 538.16282 244.3
[M+NH4]+ 557.20392 237.9
[M+K]+ 578.13326 230.8
[M+H-H2O]+ 522.16736 222.7
[M+HCOO]- 584.16830 240.0
[M+CH3COO]- 598.18395 238.7
[M+Na-2H]- 560.14477 221.4
[M]+ 539.16955 235.9
[M]- 539.17065 235.9
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.