CID 6511677

623935-04-6

Structural Information

Molecular Formula
C33H31N5O3S
SMILES
CCCCCCOC1=CC=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N4C(=NC(=N4)C5=CC=C(C=C5)OC)S3)C6=CC=CC=C6
InChI
InChI=1S/C33H31N5O3S/c1-3-4-5-9-20-41-28-18-12-23(13-19-28)30-25(22-37(35-30)26-10-7-6-8-11-26)21-29-32(39)38-33(42-29)34-31(36-38)24-14-16-27(40-2)17-15-24/h6-8,10-19,21-22H,3-5,9,20H2,1-2H3/b29-21-
InChIKey
NZEXIWCKDBYBPI-ANYBSYGZSA-N
Compound name
(5Z)-5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

577.2148 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.22208 239.4
[M+Na]+ 600.20402 257.2
[M+NH4]+ 595.24862 244.7
[M+K]+ 616.17796 250.5
[M-H]- 576.20752 247.1
[M+Na-2H]- 598.18947 249.5
[M]+ 577.21425 244.8
[M]- 577.21535 244.8
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.