CID 1851222

Mls000762951

Structural Information

Molecular Formula
C16H16N2O6
SMILES
COC1=C(C=C2CN(CCC2=C1)C(=O)C3=CC=C(O3)[N+](=O)[O-])OC
InChI
InChI=1S/C16H16N2O6/c1-22-13-7-10-5-6-17(9-11(10)8-14(13)23-2)16(19)12-3-4-15(24-12)18(20)21/h3-4,7-8H,5-6,9H2,1-2H3
InChIKey
WZFXNESNLNHXKT-UHFFFAOYSA-N
Compound name
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-nitrofuran-2-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

3
Patents

332.10083 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.10811 173.8
[M+Na]+ 355.09005 179.7
[M-H]- 331.09355 180.9
[M+NH4]+ 350.13465 186.5
[M+K]+ 371.06399 174.8
[M+H-H2O]+ 315.09809 170.3
[M+HCOO]- 377.09903 193.6
[M+CH3COO]- 391.11468 202.9
[M+Na-2H]- 353.07550 178.3
[M]+ 332.10028 175.6
[M]- 332.10138 175.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe