CID 53811416

183958-71-6

Structural Information

Molecular Formula
C15H21NO3
SMILES
CC(C)(C)OC(=O)N1CC2=CC=CC=C2C[C@H]1CO
InChI
InChI=1S/C15H21NO3/c1-15(2,3)19-14(18)16-9-12-7-5-4-6-11(12)8-13(16)10-17/h4-7,13,17H,8-10H2,1-3H3/t13-/m0/s1
InChIKey
FPIKXSHVYZIKOS-ZDUSSCGKSA-N
Compound name
tert-butyl (3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
Patents

263.15213 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.159406 162.7
[M+Na]+ 286.141348 168.8
[M-H]- 262.144854 164.0
[M+NH4]+ 281.185953 178.7
[M+K]+ 302.115288 166.2
[M+H-H2O]+ 246.149390 156.2
[M+HCOO]- 308.150331 177.7
[M+CH3COO]- 322.165981 194.5
[M+Na-2H]- 284.126796 166.8
[M]+ 263.15158142 162.4
[M]- 263.15267858 162.4
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