CID 216599

Brn 0494886

Structural Information

Molecular Formula
C17H17N3O3
SMILES
CN1CCC2=C(C1)C=CC=C2NC(=O)C3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C17H17N3O3/c1-19-10-9-13-12(11-19)5-4-7-15(13)18-17(21)14-6-2-3-8-16(14)20(22)23/h2-8H,9-11H2,1H3,(H,18,21)
InChIKey
METDQAPMXYIBME-UHFFFAOYSA-N
Compound name
N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

311.12698 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.13426 169.2
[M+Na]+ 334.11620 173.5
[M-H]- 310.11970 174.8
[M+NH4]+ 329.16080 181.7
[M+K]+ 350.09014 165.4
[M+H-H2O]+ 294.12424 164.4
[M+HCOO]- 356.12518 189.4
[M+CH3COO]- 370.14083 203.1
[M+Na-2H]- 332.10165 175.6
[M]+ 311.12643 164.8
[M]- 311.12753 164.8
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

patents stripe