CID 22303727

330846-86-1

Structural Information

Molecular Formula
C23H17Cl2N3O5S
SMILES
CCOC(=O)C1=C(N=C2N(C1C3=CC(=CC=C3)[N+](=O)[O-])C(=O)/C(=C\C4=CC(=C(C=C4)Cl)Cl)/S2)C
InChI
InChI=1S/C23H17Cl2N3O5S/c1-3-33-22(30)19-12(2)26-23-27(20(19)14-5-4-6-15(11-14)28(31)32)21(29)18(34-23)10-13-7-8-16(24)17(25)9-13/h4-11,20H,3H2,1-2H3/b18-10+
InChIKey
QANTZUBOBNWZKL-VCHYOVAHSA-N
Compound name
ethyl (2E)-2-[(3,4-dichlorophenyl)methylidene]-7-methyl-5-(3-nitrophenyl)-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

517.0266 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.03388 216.0
[M+Na]+ 540.01582 233.3
[M+NH4]+ 535.06042 222.1
[M+K]+ 555.98976 226.7
[M-H]- 516.01932 221.7
[M+Na-2H]- 538.00127 222.4
[M]+ 517.02605 221.1
[M]- 517.02715 221.1
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.