CID 16428013

609795-04-2

Structural Information

Molecular Formula
C29H23ClN2O4S2
SMILES
CC1=C(C(N2C(=O)/C(=C\C3=CC=C(O3)C4=CC(=CC=C4)Cl)/SC2=N1)C5=CC=C(C=C5)SC)C(=O)OCC=C
InChI
InChI=1S/C29H23ClN2O4S2/c1-4-14-35-28(34)25-17(2)31-29-32(26(25)18-8-11-22(37-3)12-9-18)27(33)24(38-29)16-21-10-13-23(36-21)19-6-5-7-20(30)15-19/h4-13,15-16,26H,1,14H2,2-3H3/b24-16+
InChIKey
MEFGUTSPIFOZKZ-LFVJCYFKSA-N
Compound name
prop-2-enyl (2E)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.0788 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.08608 237.5
[M+Na]+ 585.06802 250.8
[M-H]- 561.07152 251.5
[M+NH4]+ 580.11262 245.3
[M+K]+ 601.04196 242.6
[M+H-H2O]+ 545.07606 230.8
[M+HCOO]- 607.07700 245.1
[M+CH3COO]- 621.09265 246.4
[M+Na-2H]- 583.05347 230.8
[M]+ 562.07825 250.7
[M]- 562.07935 250.7
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.