CID 16427996

612077-26-6

Structural Information

Molecular Formula
C24H19N3O7S
SMILES
CC1=C(C(N2C(=O)/C(=C\C3=CC=CC=C3[N+](=O)[O-])/SC2=N1)C4=CC=C(C=C4)C(=O)OC)C(=O)OC
InChI
InChI=1S/C24H19N3O7S/c1-13-19(23(30)34-3)20(14-8-10-15(11-9-14)22(29)33-2)26-21(28)18(35-24(26)25-13)12-16-6-4-5-7-17(16)27(31)32/h4-12,20H,1-3H3/b18-12+
InChIKey
CYLYJTYQEJSHLJ-LDADJPATSA-N
Compound name
methyl (2E)-5-(4-methoxycarbonylphenyl)-7-methyl-2-[(2-nitrophenyl)methylidene]-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

493.09436 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.10164 211.1
[M+Na]+ 516.08358 225.2
[M+NH4]+ 511.12818 215.1
[M+K]+ 532.05752 222.1
[M-H]- 492.08708 215.4
[M+Na-2H]- 514.06903 216.6
[M]+ 493.09381 214.4
[M]- 493.09491 214.4
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.