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 217.6
[M+Na]+ 518.09924 225.1
[M-H]- 494.10274 227.0
[M+NH4]+ 513.14384 224.0
[M+K]+ 534.07318 216.2
[M+H-H2O]+ 478.10728 211.8
[M+HCOO]- 540.10822 233.3
[M+CH3COO]- 554.12387 232.9
[M+Na-2H]- 516.08469 217.9
[M]+ 495.10947 224.8
[M]- 495.11057 224.8
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.