CID 6513721

623935-20-6

Structural Information

Molecular Formula
C32H29N5O3S
SMILES
CC1=C(C=CC(=C1)C2=NN(C=C2/C=C\3/C(=O)N4C(=NC(=N4)C5=CC=C(C=C5)OC)S3)C6=CC=CC=C6)OCC(C)C
InChI
InChI=1S/C32H29N5O3S/c1-20(2)19-40-27-15-12-23(16-21(27)3)29-24(18-36(34-29)25-8-6-5-7-9-25)17-28-31(38)37-32(41-28)33-30(35-37)22-10-13-26(39-4)14-11-22/h5-18,20H,19H2,1-4H3/b28-17-
InChIKey
GZSBSBBIXTVAHA-QRQIAZFYSA-N
Compound name
(5Z)-2-(4-methoxyphenyl)-5-[[3-[3-methyl-4-(2-methylpropoxy)phenyl]-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

563.1991 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.20638 235.1
[M+Na]+ 586.18832 253.1
[M+NH4]+ 581.23292 240.5
[M+K]+ 602.16226 247.7
[M-H]- 562.19182 242.9
[M+Na-2H]- 584.17377 245.1
[M]+ 563.19855 240.6
[M]- 563.19965 240.6
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.