CID 47648

65492-87-7

Structural Information

Molecular Formula
C18H20N2O4
SMILES
CC1C2=CC(=C(C=C2CCN1C3=CC=C(C=C3)[N+](=O)[O-])OC)OC
InChI
InChI=1S/C18H20N2O4/c1-12-16-11-18(24-3)17(23-2)10-13(16)8-9-19(12)14-4-6-15(7-5-14)20(21)22/h4-7,10-12H,8-9H2,1-3H3
InChIKey
WEMOGULWVIWQHB-UHFFFAOYSA-N
Compound name
6,7-dimethoxy-1-methyl-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.1423 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.14958 175.1
[M+Na]+ 351.13152 190.4
[M+NH4]+ 346.17612 183.0
[M+K]+ 367.10546 185.4
[M-H]- 327.13502 180.8
[M+Na-2H]- 349.11697 181.8
[M]+ 328.14175 178.9
[M]- 328.14285 178.9
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

No patent data available for this compound.