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 219.6
[M+Na]+ 509.19817 225.5
[M-H]- 485.20167 230.0
[M+NH4]+ 504.24277 225.2
[M+K]+ 525.17211 217.2
[M+H-H2O]+ 469.20621 207.7
[M+HCOO]- 531.20715 230.2
[M+CH3COO]- 545.22280 226.1
[M+Na-2H]- 507.18362 211.2
[M]+ 486.20840 219.3
[M]- 486.20950 219.3
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.