CID 6533639

624723-94-0

Structural Information

Molecular Formula
C30H22FN5O3S
SMILES
CCCOC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N4C(=NC(=O)C(=N4)C5=CC=CC=C5)S3)C6=CC=CC=C6)F
InChI
InChI=1S/C30H22FN5O3S/c1-2-15-39-24-14-13-20(16-23(24)31)26-21(18-35(33-26)22-11-7-4-8-12-22)17-25-29(38)36-30(40-25)32-28(37)27(34-36)19-9-5-3-6-10-19/h3-14,16-18H,2,15H2,1H3/b25-17-
InChIKey
MRFFPNCOKPTBQX-UQQQWYQISA-N
Compound name
(2Z)-2-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

551.14276 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.15004 232.9
[M+Na]+ 574.13198 251.4
[M+NH4]+ 569.17658 237.6
[M+K]+ 590.10592 243.1
[M-H]- 550.13548 239.5
[M+Na-2H]- 572.11743 243.0
[M]+ 551.14221 238.0
[M]- 551.14331 238.0
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.