CID 170137

38949-38-1

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 184.5
[M+Na]+ 398.13226 194.9
[M+NH4]+ 393.17686 190.5
[M+K]+ 414.10620 190.8
[M-H]- 374.13576 188.7
[M+Na-2H]- 396.11771 189.7
[M]+ 375.14249 186.8
[M]- 375.14359 186.8
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

patents stripe