CID 798455

132900-42-6

Structural Information

Molecular Formula
C19H21N3O3
SMILES
CCOC(=O)NC1=CC2=C(CCC3=CC=CC=C3N2C(=O)CN)C=C1
InChI
InChI=1S/C19H21N3O3/c1-2-25-19(24)21-15-10-9-14-8-7-13-5-3-4-6-16(13)22(17(14)11-15)18(23)12-20/h3-6,9-11H,2,7-8,12,20H2,1H3,(H,21,24)
InChIKey
HJGLLZCKMKRCLO-UHFFFAOYSA-N
Compound name
ethyl N-[11-(2-aminoacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

4
Patents

339.1583 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.165576 178.3
[M+Na]+ 362.147518 183.2
[M-H]- 338.151024 183.0
[M+NH4]+ 357.192123 191.2
[M+K]+ 378.121458 184.5
[M+H-H2O]+ 322.155560 170.9
[M+HCOO]- 384.156501 196.5
[M+CH3COO]- 398.172151 216.6
[M+Na-2H]- 360.132966 182.2
[M]+ 339.15775142 175.8
[M]- 339.15884858 175.8
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