CID 25178885

180468-42-2

Structural Information

Molecular Formula
C18H19NO2
SMILES
CCOC(=O)N1CCC2=CC=CC=C2[C@@H]1C3=CC=CC=C3
InChI
InChI=1S/C18H19NO2/c1-2-21-18(20)19-13-12-14-8-6-7-11-16(14)17(19)15-9-4-3-5-10-15/h3-11,17H,2,12-13H2,1H3/t17-/m0/s1
InChIKey
DKKVDRQVNMALLN-KRWDZBQOSA-N
Compound name
ethyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

77
Patents

281.14157 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.148846 166.3
[M+Na]+ 304.130788 172.3
[M-H]- 280.134294 171.7
[M+NH4]+ 299.175393 181.5
[M+K]+ 320.104728 168.0
[M+H-H2O]+ 264.138830 157.2
[M+HCOO]- 326.139771 184.5
[M+CH3COO]- 340.155421 200.1
[M+Na-2H]- 302.116236 170.7
[M]+ 281.14102142 165.1
[M]- 281.14211858 165.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe