CID 45479

63937-36-0

Structural Information

Molecular Formula
C19H22N2O3
SMILES
CN1CCC2=C(C1CCC3=CC=C(C=C3)[N+](=O)[O-])C=CC(=C2)OC
InChI
InChI=1S/C19H22N2O3/c1-20-12-11-15-13-17(24-2)8-9-18(15)19(20)10-5-14-3-6-16(7-4-14)21(22)23/h3-4,6-9,13,19H,5,10-12H2,1-2H3
InChIKey
SIPXVTDBUYGIKR-UHFFFAOYSA-N
Compound name
6-methoxy-2-methyl-1-[2-(4-nitrophenyl)ethyl]-3,4-dihydro-1H-isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.16306 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.170336 178.2
[M+Na]+ 349.152278 183.4
[M-H]- 325.155784 183.8
[M+NH4]+ 344.196883 190.9
[M+K]+ 365.126218 175.0
[M+H-H2O]+ 309.160320 173.2
[M+HCOO]- 371.161261 197.4
[M+CH3COO]- 385.176911 206.3
[M+Na-2H]- 347.137726 183.1
[M]+ 326.16251142 176.9
[M]- 326.16360858 176.9
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.