CID 39052

Brn 1469112

Structural Information

Molecular Formula
C17H17NO
SMILES
C[C@H]1[C@@H](C2=CC=CC=C2C(=O)N1C)C3=CC=CC=C3
InChI
InChI=1S/C17H17NO/c1-12-16(13-8-4-3-5-9-13)14-10-6-7-11-15(14)17(19)18(12)2/h3-12,16H,1-2H3/t12-,16+/m0/s1
InChIKey
AWRSALJVHLUCAT-BLLLJJGKSA-N
Compound name
(3S,4R)-2,3-dimethyl-4-phenyl-3,4-dihydroisoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.13101 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.13829 157.9
[M+Na]+ 274.12023 166.5
[M-H]- 250.12373 164.2
[M+NH4]+ 269.16483 174.9
[M+K]+ 290.09417 161.4
[M+H-H2O]+ 234.12827 149.4
[M+HCOO]- 296.12921 177.2
[M+CH3COO]- 310.14486 170.0
[M+Na-2H]- 272.10568 162.5
[M]+ 251.13046 156.5
[M]- 251.13156 156.5
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.