CID 3057256

7-ethoxycarbonyl-2-(4-nitrophenyl)-5,6,7,8-tetrahydroimidazo(2',1':2,3)thiazolo(5,4-c)pyridine

Structural Information

Molecular Formula
C17H16N4O4S
SMILES
CCOC(=O)C1=NC=CC2=C1SN3C2CC(N3)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C17H16N4O4S/c1-2-25-17(22)15-16-12(7-8-18-15)14-9-13(19-20(14)26-16)10-3-5-11(6-4-10)21(23)24/h3-8,13-14,19H,2,9H2,1H3
InChIKey
DPSDREIQLYDJFC-UHFFFAOYSA-N
Compound name
ethyl 4-(4-nitrophenyl)-7-thia-5,6,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-9-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

372.08923 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.09651 183.1
[M+Na]+ 395.07845 189.3
[M-H]- 371.08195 187.2
[M+NH4]+ 390.12305 195.6
[M+K]+ 411.05239 180.7
[M+H-H2O]+ 355.08649 180.2
[M+HCOO]- 417.08743 195.0
[M+CH3COO]- 431.10308 205.9
[M+Na-2H]- 393.06390 184.7
[M]+ 372.08868 182.9
[M]- 372.08978 182.9
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

patents stripe