CID 45478

63937-33-7

Structural Information

Molecular Formula
C17H18N2O2
SMILES
C[C@H]1C(C2=C(CN1C)C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3
InChI
InChI=1S/C17H18N2O2/c1-12-17(13-6-4-3-5-7-13)16-10-15(19(20)21)9-8-14(16)11-18(12)2/h3-10,12,17H,11H2,1-2H3/t12-,17?/m0/s1
InChIKey
HISGYJQTKSZLRT-WHUIICBVSA-N
Compound name
(3S)-2,3-dimethyl-6-nitro-4-phenyl-3,4-dihydro-1H-isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.13684 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.14412 165.3
[M+Na]+ 305.12606 171.7
[M-H]- 281.12956 171.3
[M+NH4]+ 300.17066 180.0
[M+K]+ 321.10000 163.1
[M+H-H2O]+ 265.13410 161.0
[M+HCOO]- 327.13504 185.1
[M+CH3COO]- 341.15069 198.2
[M+Na-2H]- 303.11151 171.2
[M]+ 282.13629 162.1
[M]- 282.13739 162.1
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.