CID 51595

Trans-n-(2-methyldecahydroisoquinol-5-yl)-4-nitrobenzamide

Structural Information

Molecular Formula
C17H23N3O3
SMILES
CN1CC[C@H]2[C@H](C1)CCCC2NC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H23N3O3/c1-19-10-9-15-13(11-19)3-2-4-16(15)18-17(21)12-5-7-14(8-6-12)20(22)23/h5-8,13,15-16H,2-4,9-11H2,1H3,(H,18,21)/t13-,15-,16?/m0/s1
InChIKey
HRKMDSLEHKGZGW-JFXOEICMSA-N
Compound name
N-[(4aS,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl]-4-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.17395 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.18123 172.3
[M+Na]+ 340.16317 173.7
[M-H]- 316.16667 176.7
[M+NH4]+ 335.20777 184.4
[M+K]+ 356.13711 166.2
[M+H-H2O]+ 300.17121 167.7
[M+HCOO]- 362.17215 188.2
[M+CH3COO]- 376.18780 204.3
[M+Na-2H]- 338.14862 175.9
[M]+ 317.17340 163.8
[M]- 317.17450 163.8
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

No patent data available for this compound.