CID 45555

63938-02-3

Structural Information

Molecular Formula
C18H24N2O2
SMILES
CN1CCC2=C(C1CCC3=CC=C(C=C3)[N+](=O)[O-])CCCC2
InChI
InChI=1S/C18H24N2O2/c1-19-13-12-15-4-2-3-5-17(15)18(19)11-8-14-6-9-16(10-7-14)20(21)22/h6-7,9-10,18H,2-5,8,11-13H2,1H3
InChIKey
NHZSGFPRDZNUNP-UHFFFAOYSA-N
Compound name
2-methyl-1-[2-(4-nitrophenyl)ethyl]-3,4,5,6,7,8-hexahydro-1H-isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
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 172.4
[M+Na]+ 323.17300 175.4
[M-H]- 299.17650 177.0
[M+NH4]+ 318.21760 185.8
[M+K]+ 339.14694 166.9
[M+H-H2O]+ 283.18104 167.6
[M+HCOO]- 345.18198 189.0
[M+CH3COO]- 359.19763 200.8
[M+Na-2H]- 321.15845 176.4
[M]+ 300.18323 166.2
[M]- 300.18433 166.2
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