CID 22303745

330846-87-2

Structural Information

Molecular Formula
C25H21N3O7S
SMILES
CCOC(=O)C1=C(N=C2N(C1C3=CC(=CC=C3)[N+](=O)[O-])C(=O)/C(=C\C4=CC=C(C=C4)OC(=O)C)/S2)C
InChI
InChI=1S/C25H21N3O7S/c1-4-34-24(31)21-14(2)26-25-27(22(21)17-6-5-7-18(13-17)28(32)33)23(30)20(36-25)12-16-8-10-19(11-9-16)35-15(3)29/h5-13,22H,4H2,1-3H3/b20-12+
InChIKey
OIBOQIKCGGCJPX-UDWIEESQSA-N
Compound name
ethyl (2E)-2-[(4-acetyloxyphenyl)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

507.11002 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.11730 220.4
[M+Na]+ 530.09924 226.6
[M-H]- 506.10274 229.4
[M+NH4]+ 525.14384 225.9
[M+K]+ 546.07318 217.6
[M+H-H2O]+ 490.10728 214.6
[M+HCOO]- 552.10822 235.0
[M+CH3COO]- 566.12387 233.8
[M+Na-2H]- 528.08469 220.1
[M]+ 507.10947 226.2
[M]- 507.11057 226.2
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.