CID 2834083

134068-28-3

Structural Information

Molecular Formula

C₁₉H₂₁N₃O₃

SMILES

CNCC(=O)N1C2=CC=CC=C2CCC3=C1C=C(C=C3)NC(=O)OC

InChI

InChI=1S/C19H21N3O3/c1-20-12-18(23)22-16-6-4-3-5-13(16)7-8-14-9-10-15(11-17(14)22)21-19(24)25-2/h3-6,9-11,20H,7-8,12H2,1-2H3,(H,21,24)

InChIKey

SXCMUTLJKUDEAC-UHFFFAOYSA-N

Compound name

methyl N-[11-[2-(methylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 339.1583 Da
Monoisotopic Mass: 2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	340.165576	178.1
[M+Na]+	362.147518	182.9
[M-H]-	338.151024	183.2
[M+NH4]+	357.192123	191.2
[M+K]+	378.121458	184.5
[M+H-H2O]+	322.155560	170.6
[M+HCOO]-	384.156501	196.9
[M+CH3COO]-	398.172151	217.1
[M+Na-2H]-	360.132966	182.9
[M]+	339.15775142	176.4
[M]-	339.15884858	176.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe