CID 6249169

378770-91-3

Structural Information

Molecular Formula
C28H30N4O2S
SMILES
CCCCOC1=CC=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N=C(S3)N4CCCCC4)C5=CC=CC=C5
InChI
InChI=1S/C28H30N4O2S/c1-2-3-18-34-24-14-12-21(13-15-24)26-22(20-32(30-26)23-10-6-4-7-11-23)19-25-27(33)29-28(35-25)31-16-8-5-9-17-31/h4,6-7,10-15,19-20H,2-3,5,8-9,16-18H2,1H3/b25-19-
InChIKey
KIUOAARDBCCEBX-PLRJNAJWSA-N
Compound name
(5Z)-5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.20895 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.21623 218.4
[M+Na]+ 509.19817 232.2
[M+NH4]+ 504.24277 224.7
[M+K]+ 525.17211 224.6
[M-H]- 485.20167 225.6
[M+Na-2H]- 507.18362 226.9
[M]+ 486.20840 222.8
[M]- 486.20950 222.8
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.