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]+ 325.13942 172.1
[M+Na]+ 347.12136 177.2
[M-H]- 323.12486 173.5
[M+NH4]+ 342.16596 184.5
[M+K]+ 363.09530 171.3
[M+H-H2O]+ 307.12940 169.1
[M+HCOO]- 369.13034 189.7
[M+CH3COO]- 383.14599 201.3
[M+Na-2H]- 345.10681 176.2
[M]+ 324.13159 173.2
[M]- 324.13269 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.