CID 16428014

611195-35-8

Structural Information

Molecular Formula
C27H20Cl2N2O4S2
SMILES
CC1=C(C(N2C(=O)/C(=C\C3=CC=C(O3)C4=C(C=CC(=C4)Cl)Cl)/SC2=N1)C5=CC=C(C=C5)SC)C(=O)OC
InChI
InChI=1S/C27H20Cl2N2O4S2/c1-14-23(26(33)34-2)24(15-4-8-18(36-3)9-5-15)31-25(32)22(37-27(31)30-14)13-17-7-11-21(35-17)19-12-16(28)6-10-20(19)29/h4-13,24H,1-3H3/b22-13+
InChIKey
QKBYMWMMTFYFRO-LPYMAVHISA-N
Compound name
methyl (2E)-2-[[5-(2,5-dichlorophenyl)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

570.0242 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.03148 234.7
[M+Na]+ 593.01342 249.3
[M-H]- 569.01692 248.8
[M+NH4]+ 588.05802 243.2
[M+K]+ 608.98736 242.0
[M+H-H2O]+ 553.02146 229.0
[M+HCOO]- 615.02240 237.9
[M+CH3COO]- 629.03805 244.0
[M+Na-2H]- 590.99887 227.9
[M]+ 570.02365 249.6
[M]- 570.02475 249.6
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.