CID 45554

63938-01-2

Structural Information

Molecular Formula
C18H24N2O2
SMILES
CN1CCC2=C(C1CCC3=CC(=CC=C3)[N+](=O)[O-])CCCC2
InChI
InChI=1S/C18H24N2O2/c1-19-12-11-15-6-2-3-8-17(15)18(19)10-9-14-5-4-7-16(13-14)20(21)22/h4-5,7,13,18H,2-3,6,8-12H2,1H3
InChIKey
XQUJIUXPLNHJMQ-UHFFFAOYSA-N
Compound name
2-methyl-1-[2-(3-nitrophenyl)ethyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.18378 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.19106 171.1
[M+Na]+ 323.17300 184.9
[M+NH4]+ 318.21760 180.1
[M+K]+ 339.14694 178.8
[M-H]- 299.17650 177.3
[M+Na-2H]- 321.15845 177.4
[M]+ 300.18323 174.7
[M]- 300.18433 174.7
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.