CID 2756551

5-amino-2,3,4,5-tetrahydro-benzo[b]azepine-1-carboxylic acid tert-butyl ester

Structural Information

Molecular Formula
C15H22N2O2
SMILES
CC(C)(C)OC(=O)N1CCCC(C2=CC=CC=C21)N
InChI
InChI=1S/C15H22N2O2/c1-15(2,3)19-14(18)17-10-6-8-12(16)11-7-4-5-9-13(11)17/h4-5,7,9,12H,6,8,10,16H2,1-3H3
InChIKey
ZSFIRJQRHJSLSZ-UHFFFAOYSA-N
Compound name
tert-butyl 5-amino-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

262.16812 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.175396 159.1
[M+Na]+ 285.157338 163.6
[M-H]- 261.160844 162.7
[M+NH4]+ 280.201943 174.4
[M+K]+ 301.131278 165.9
[M+H-H2O]+ 245.165380 152.9
[M+HCOO]- 307.166321 175.5
[M+CH3COO]- 321.181971 199.9
[M+Na-2H]- 283.142786 162.9
[M]+ 262.16757142 154.6
[M]- 262.16866858 154.6
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

No patent data available for this compound.