CID 6525590

623935-03-5

Structural Information

Molecular Formula
C29H23N5O2S
SMILES
CC1=CC(=C(C=C1)C)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/C29H23N5O2S/c1-18-9-10-19(2)24(15-18)26-21(17-33(31-26)22-7-5-4-6-8-22)16-25-28(35)34-29(37-25)30-27(32-34)20-11-13-23(36-3)14-12-20/h4-17H,1-3H3/b25-16-
InChIKey
SESZNSXPUADFBA-XYGWBWBKSA-N
Compound name
(5Z)-5-[[3-(2,5-dimethylphenyl)-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

505.15726 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.16454 221.0
[M+Na]+ 528.14648 240.5
[M+NH4]+ 523.19108 227.5
[M+K]+ 544.12042 234.3
[M-H]- 504.14998 229.4
[M+Na-2H]- 526.13193 232.1
[M]+ 505.15671 227.0
[M]- 505.15781 227.0
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.