CID 117064981

300722-03-6

Structural Information

Molecular Formula
C24H21N3O7S
SMILES
CC1=C(C(N2C(=O)/C(=C\C3=CC(=CC=C3)[N+](=O)[O-])/SC2=N1)C4=CC(=C(C=C4)OC)OC)C(=O)OC
InChI
InChI=1S/C24H21N3O7S/c1-13-20(23(29)34-4)21(15-8-9-17(32-2)18(12-15)33-3)26-22(28)19(35-24(26)25-13)11-14-6-5-7-16(10-14)27(30)31/h5-12,21H,1-4H3/b19-11+
InChIKey
FDQGQIQOOURLDD-YBFXNURJSA-N
Compound name
methyl (2E)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[(3-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

495.11002 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.11730 214.3
[M+Na]+ 518.09924 229.1
[M+NH4]+ 513.14384 218.7
[M+K]+ 534.07318 225.3
[M-H]- 494.10274 219.1
[M+Na-2H]- 516.08469 219.8
[M]+ 495.10947 218.0
[M]- 495.11057 218.0
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.