CID 22061016

171049-41-5

Structural Information

Molecular Formula
C14H20N2O2
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1)C=C(C=C2)N
InChI
InChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-7-6-10-4-5-12(15)8-11(10)9-16/h4-5,8H,6-7,9,15H2,1-3H3
InChIKey
AGRBXKCSGCUXST-UHFFFAOYSA-N
Compound name
tert-butyl 7-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

595
Patents

248.15248 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.15976 159.1
[M+Na]+ 271.14170 165.3
[M-H]- 247.14520 161.4
[M+NH4]+ 266.18630 175.9
[M+K]+ 287.11564 162.8
[M+H-H2O]+ 231.14974 152.3
[M+HCOO]- 293.15068 176.1
[M+CH3COO]- 307.16633 196.2
[M+Na-2H]- 269.12715 163.5
[M]+ 248.15193 157.1
[M]- 248.15303 157.1
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