CID 6350624

109010-60-8

Structural Information

Molecular Formula
C16H22N2O3
SMILES
CC(C)(C)OC(=O)CN1C2=CC=CC=C2CC[C@@H](C1=O)N
InChI
InChI=1S/C16H22N2O3/c1-16(2,3)21-14(19)10-18-13-7-5-4-6-11(13)8-9-12(17)15(18)20/h4-7,12H,8-10,17H2,1-3H3/t12-/m0/s1
InChIKey
QTEDVVHLTMELTB-LBPRGKRZSA-N
Compound name
tert-butyl 2-[(3S)-3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

290.16306 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.17034 165.0
[M+Na]+ 313.15228 170.0
[M-H]- 289.15578 168.8
[M+NH4]+ 308.19688 179.3
[M+K]+ 329.12622 172.4
[M+H-H2O]+ 273.16032 158.8
[M+HCOO]- 335.16126 181.4
[M+CH3COO]- 349.17691 205.8
[M+Na-2H]- 311.13773 167.9
[M]+ 290.16251 162.0
[M]- 290.16361 162.0
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