CID 22303778

313272-50-3

Structural Information

Molecular Formula
C33H28N4O3S
SMILES
CCOC(=O)C1=C(N=C2N(C1C3=CC=CC=C3)C(=O)/C(=C\C4=CN(N=C4C5=CC=C(C=C5)C)C6=CC=CC=C6)/S2)C
InChI
InChI=1S/C33H28N4O3S/c1-4-40-32(39)28-22(3)34-33-37(30(28)24-11-7-5-8-12-24)31(38)27(41-33)19-25-20-36(26-13-9-6-10-14-26)35-29(25)23-17-15-21(2)16-18-23/h5-20,30H,4H2,1-3H3/b27-19+
InChIKey
KXHWUIDRUPAKKU-ZXVVBBHZSA-N
Compound name
ethyl (2E)-7-methyl-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.18823 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.19551 240.4
[M+Na]+ 583.17745 251.5
[M-H]- 559.18095 254.2
[M+NH4]+ 578.22205 244.3
[M+K]+ 599.15139 242.1
[M+H-H2O]+ 543.18549 228.8
[M+HCOO]- 605.18643 254.4
[M+CH3COO]- 619.20208 247.8
[M+Na-2H]- 581.16290 234.0
[M]+ 560.18768 248.0
[M]- 560.18878 248.0
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.