CID 139594742

Ns00060489

Structural Information

Molecular Formula
C9H12N2O5
SMILES
COC(=O)C1C=CC(C(=C1)N)([N+](=O)[O-])OC
InChI
InChI=1S/C9H12N2O5/c1-15-8(12)6-3-4-9(16-2,11(13)14)7(10)5-6/h3-6H,10H2,1-2H3
InChIKey
DLHJAOMLDJUIBR-UHFFFAOYSA-N
Compound name
methyl 3-amino-4-methoxy-4-nitrocyclohexa-2,5-diene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.07462 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.081896 144.6
[M+Na]+ 251.063838 151.4
[M-H]- 227.067344 148.1
[M+NH4]+ 246.108443 163.3
[M+K]+ 267.037778 147.4
[M+H-H2O]+ 211.071880 144.0
[M+HCOO]- 273.072821 169.0
[M+CH3COO]- 287.088471 184.1
[M+Na-2H]- 249.049286 151.3
[M]+ 228.07407142 144.1
[M]- 228.07516858 144.1
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.