CID 82582802

Tert-butyl 4-(1,2,3,4-tetrahydroisoquinolin-6-yl)piperazine-1-carboxylate

Structural Information

Molecular Formula
C18H27N3O2
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=CC3=C(CNCC3)C=C2
InChI
InChI=1S/C18H27N3O2/c1-18(2,3)23-17(22)21-10-8-20(9-11-21)16-5-4-15-13-19-7-6-14(15)12-16/h4-5,12,19H,6-11,13H2,1-3H3
InChIKey
CTKGNRFXDNNUNA-UHFFFAOYSA-N
Compound name
tert-butyl 4-(1,2,3,4-tetrahydroisoquinolin-6-yl)piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.21033 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.217606 181.1
[M+Na]+ 340.199548 184.0
[M-H]- 316.203054 181.3
[M+NH4]+ 335.244153 191.1
[M+K]+ 356.173488 179.6
[M+H-H2O]+ 300.207590 171.1
[M+HCOO]- 362.208531 188.9
[M+CH3COO]- 376.224181 204.0
[M+Na-2H]- 338.184996 182.8
[M]+ 317.20978142 174.3
[M]- 317.21087858 174.3
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.