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]+ 301.191056 172.4
[M+Na]+ 323.172998 175.4
[M-H]- 299.176504 177.0
[M+NH4]+ 318.217603 185.8
[M+K]+ 339.146938 166.9
[M+H-H2O]+ 283.181040 167.6
[M+HCOO]- 345.181981 189.0
[M+CH3COO]- 359.197631 200.8
[M+Na-2H]- 321.158446 176.4
[M]+ 300.18323142 166.2
[M]- 300.18432858 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