CID 16429457

623933-08-4

Structural Information

Molecular Formula
C30H35N3O2S2
SMILES
CCCCC(CC)CN1C(=O)/C(=C/C2=CN(N=C2C3=C(C=C(C=C3)OCC)C)C4=CC=CC=C4)/SC1=S
InChI
InChI=1S/C30H35N3O2S2/c1-5-8-12-22(6-2)19-32-29(34)27(37-30(32)36)18-23-20-33(24-13-10-9-11-14-24)31-28(23)26-16-15-25(35-7-3)17-21(26)4/h9-11,13-18,20,22H,5-8,12,19H2,1-4H3/b27-18-
InChIKey
MTTJFCGSDFTODV-IMRQLAEWSA-N
Compound name
(5Z)-5-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-ethylhexyl)-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

533.21704 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.22432 231.5
[M+Na]+ 556.20626 243.6
[M+NH4]+ 551.25086 237.0
[M+K]+ 572.18020 234.3
[M-H]- 532.20976 236.8
[M+Na-2H]- 554.19171 236.2
[M]+ 533.21649 235.6
[M]- 533.21759 235.6
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.