CID 135405300

(2z)-5-methyl-3-phenyl-2-[(e)-[1-phenyl-3-(p-tolyl)pyrazol-4-yl]methylenehydrazono]-6h-thiazolo[4,5-d]pyrimidin-7-one

Structural Information

Molecular Formula
C29H23N7OS
SMILES
CC1=CC=C(C=C1)C2=NN(C=C2/C=N/N=C\3/N(C4=C(S3)C(=O)NC(=N4)C)C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C29H23N7OS/c1-19-13-15-21(16-14-19)25-22(18-35(34-25)23-9-5-3-6-10-23)17-30-33-29-36(24-11-7-4-8-12-24)27-26(38-29)28(37)32-20(2)31-27/h3-18H,1-2H3,(H,31,32,37)/b30-17+,33-29-
InChIKey
HQIWXIUZAMMAHK-NNTFSBCUSA-N
Compound name
(2Z)-5-methyl-2-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidenehydrazinylidene]-3-phenyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

517.16846 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.17574 225.6
[M+Na]+ 540.15768 237.8
[M-H]- 516.16118 239.6
[M+NH4]+ 535.20228 230.2
[M+K]+ 556.13162 226.9
[M+H-H2O]+ 500.16572 213.4
[M+HCOO]- 562.16666 243.9
[M+CH3COO]- 576.18231 234.0
[M+Na-2H]- 538.14313 225.1
[M]+ 517.16791 230.8
[M]- 517.16901 230.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.