CID 363847

Nsc629112

Structural Information

Molecular Formula
C15H20N2O6
SMILES
CCOC(=O)CC1C2=C(C(=C(C=C2CCN1)OC)OC)[N+](=O)[O-]
InChI
InChI=1S/C15H20N2O6/c1-4-23-12(18)8-10-13-9(5-6-16-10)7-11(21-2)15(22-3)14(13)17(19)20/h7,10,16H,4-6,8H2,1-3H3
InChIKey
NJRCRDRHNCUXMR-UHFFFAOYSA-N
Compound name
ethyl 2-(6,7-dimethoxy-8-nitro-1,2,3,4-tetrahydroisoquinolin-1-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.13214 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.139416 172.1
[M+Na]+ 347.121358 177.2
[M-H]- 323.124864 173.5
[M+NH4]+ 342.165963 184.5
[M+K]+ 363.095298 171.3
[M+H-H2O]+ 307.129400 169.1
[M+HCOO]- 369.130341 189.7
[M+CH3COO]- 383.145991 201.3
[M+Na-2H]- 345.106806 176.2
[M]+ 324.13159142 173.2
[M]- 324.13268858 173.2
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.