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]+ 298.11861 164.0
[M+Na]+ 320.10055 167.8
[M-H]- 296.10405 169.4
[M+NH4]+ 315.14515 176.8
[M+K]+ 336.07449 159.9
[M+H-H2O]+ 280.10859 159.2
[M+HCOO]- 342.10953 184.5
[M+CH3COO]- 356.12518 199.0
[M+Na-2H]- 318.08600 171.7
[M]+ 297.11078 158.9
[M]- 297.11188 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.