CID 215979

36918-77-1

Structural Information

Molecular Formula
C16H15N3O3
SMILES
C1CCC2=C(C1)C=CN=C2NC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H15N3O3/c20-16(12-5-7-13(8-6-12)19(21)22)18-15-14-4-2-1-3-11(14)9-10-17-15/h5-10H,1-4H2,(H,17,18,20)
InChIKey
LWHMKTKJVCNHSO-UHFFFAOYSA-N
Compound name
4-nitro-N-(5,6,7,8-tetrahydroisoquinolin-1-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.11133 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.118606 164.0
[M+Na]+ 320.100548 167.8
[M-H]- 296.104054 169.4
[M+NH4]+ 315.145153 176.8
[M+K]+ 336.074488 159.9
[M+H-H2O]+ 280.108590 159.2
[M+HCOO]- 342.109531 184.5
[M+CH3COO]- 356.125181 199.0
[M+Na-2H]- 318.085996 171.7
[M]+ 297.11078142 158.9
[M]- 297.11187858 158.9
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.