CID 1984471

624724-07-8

Structural Information

Molecular Formula
C29H24N6O2S
SMILES
CC(C)COC1=CC=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N4C(=NC(=N4)C5=CC=NC=C5)S3)C6=CC=CC=C6
InChI
InChI=1S/C29H24N6O2S/c1-19(2)18-37-24-10-8-20(9-11-24)26-22(17-34(32-26)23-6-4-3-5-7-23)16-25-28(36)35-29(38-25)31-27(33-35)21-12-14-30-15-13-21/h3-17,19H,18H2,1-2H3/b25-16-
InChIKey
LSHXDDFDQOSQNA-XYGWBWBKSA-N
Compound name
(5Z)-5-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-pyridin-4-yl-[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

520.16815 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.17543 219.4
[M+Na]+ 543.15737 237.7
[M+NH4]+ 538.20197 225.0
[M+K]+ 559.13131 232.4
[M-H]- 519.16087 226.7
[M+Na-2H]- 541.14282 230.6
[M]+ 520.16760 224.7
[M]- 520.16870 224.7
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.