CID 39053

Dtxsid10962105

Structural Information

Molecular Formula
C18H19NO
SMILES
C[C@H]1[C@@H](C2=CC=CC(=C2C(=O)N1C)C)C3=CC=CC=C3
InChI
InChI=1S/C18H19NO/c1-12-8-7-11-15-16(12)18(20)19(3)13(2)17(15)14-9-5-4-6-10-14/h4-11,13,17H,1-3H3/t13-,17+/m0/s1
InChIKey
FJODHFDATMVNDW-SUMWQHHRSA-N
Compound name
(3S,4R)-2,3,8-trimethyl-4-phenyl-3,4-dihydroisoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.14667 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.153946 162.3
[M+Na]+ 288.135888 171.5
[M-H]- 264.139394 168.9
[M+NH4]+ 283.180493 179.2
[M+K]+ 304.109828 166.2
[M+H-H2O]+ 248.143930 153.9
[M+HCOO]- 310.144871 181.3
[M+CH3COO]- 324.160521 174.4
[M+Na-2H]- 286.121336 165.7
[M]+ 265.14612142 161.8
[M]- 265.14721858 161.8
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.