CID 16428010

611194-34-4

Structural Information

Molecular Formula
C27H21ClN2O4S2
SMILES
CC1=C(C(N2C(=O)/C(=C\C3=CC=C(O3)C4=CC=CC=C4Cl)/SC2=N1)C5=CC=C(C=C5)SC)C(=O)OC
InChI
InChI=1S/C27H21ClN2O4S2/c1-15-23(26(32)33-2)24(16-8-11-18(35-3)12-9-16)30-25(31)22(36-27(30)29-15)14-17-10-13-21(34-17)19-6-4-5-7-20(19)28/h4-14,24H,1-3H3/b22-14+
InChIKey
NSZWUBZQYHCSBQ-HYARGMPZSA-N
Compound name
methyl (2E)-2-[[5-(2-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

536.0631 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.07038 229.2
[M+Na]+ 559.05232 243.2
[M-H]- 535.05582 243.6
[M+NH4]+ 554.09692 238.2
[M+K]+ 575.02626 236.0
[M+H-H2O]+ 519.06036 222.9
[M+HCOO]- 581.06130 237.4
[M+CH3COO]- 595.07695 239.0
[M+Na-2H]- 557.03777 223.5
[M]+ 536.06255 242.6
[M]- 536.06365 242.6
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.