CID 171372834

Sy387284

Structural Information

Molecular Formula
C14H19ClN2O2
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1)C=C(C=C2Cl)N
InChI
InChI=1S/C14H19ClN2O2/c1-14(2,3)19-13(18)17-5-4-11-9(8-17)6-10(16)7-12(11)15/h6-7H,4-5,8,16H2,1-3H3
InChIKey
LSYHGJZPVNPCPY-UHFFFAOYSA-N
Compound name
tert-butyl 7-amino-5-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.1135 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.12078 165.5
[M+Na]+ 305.10272 173.4
[M-H]- 281.10622 168.0
[M+NH4]+ 300.14732 182.1
[M+K]+ 321.07666 169.2
[M+H-H2O]+ 265.11076 159.7
[M+HCOO]- 327.11170 177.9
[M+CH3COO]- 341.12735 201.2
[M+Na-2H]- 303.08817 168.7
[M]+ 282.11295 166.0
[M]- 282.11405 166.0
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.