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]+ 327.17034 178.2
[M+Na]+ 349.15228 183.4
[M-H]- 325.15578 183.8
[M+NH4]+ 344.19688 190.9
[M+K]+ 365.12622 175.0
[M+H-H2O]+ 309.16032 173.2
[M+HCOO]- 371.16126 197.4
[M+CH3COO]- 385.17691 206.3
[M+Na-2H]- 347.13773 183.1
[M]+ 326.16251 176.9
[M]- 326.16361 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.