CID 170137

Dtxsid50885768

Structural Information

Molecular Formula
C18H21N3O6
SMILES
CCOC(=O)C1C(=O)C(C(=O)CC1(C)C)N=NC2=C(C=C(C=C2)C)[N+](=O)[O-]
InChI
InChI=1S/C18H21N3O6/c1-5-27-17(24)14-16(23)15(13(22)9-18(14,3)4)20-19-11-7-6-10(2)8-12(11)21(25)26/h6-8,14-15H,5,9H2,1-4H3
InChIKey
SABNWZIMKVRPJZ-UHFFFAOYSA-N
Compound name
ethyl 2,2-dimethyl-5-[(4-methyl-2-nitrophenyl)diazenyl]-4,6-dioxocyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

375.14304 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.15032 182.0
[M+Na]+ 398.13226 187.8
[M-H]- 374.13576 191.2
[M+NH4]+ 393.17686 195.9
[M+K]+ 414.10620 183.0
[M+H-H2O]+ 358.14030 178.7
[M+HCOO]- 420.14124 206.9
[M+CH3COO]- 434.15689 222.4
[M+Na-2H]- 396.11771 185.3
[M]+ 375.14249 183.9
[M]- 375.14359 183.9
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