CID 1192114

623935-40-0

Structural Information

Molecular Formula
C28H21N5O3S
SMILES
COC1=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/C28H21N5O3S/c1-35-22-12-8-18(9-13-22)25-20(17-32(30-25)21-6-4-3-5-7-21)16-24-27(34)33-28(37-24)29-26(31-33)19-10-14-23(36-2)15-11-19/h3-17H,1-2H3/b24-16-
InChIKey
FLHGKUUKOMMPKX-JLPGSUDCSA-N
Compound name
(5Z)-2-(4-methoxyphenyl)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[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

507.1365 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.14378 218.9
[M+Na]+ 530.12572 237.8
[M+NH4]+ 525.17032 225.1
[M+K]+ 546.09966 232.2
[M-H]- 506.12922 226.9
[M+Na-2H]- 528.11117 230.2
[M]+ 507.13595 224.6
[M]- 507.13705 224.6
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.