CID 3077232

Carbamic acid, (5-((ethylamino)acetyl)-5h-dibenz(b,f)azepin-3-yl)-, ethyl ester, monohydrochloride

Structural Information

Molecular Formula

C₂₁H₂₃N₃O₃

SMILES

CCNCC(=O)N1C2=CC=CC=C2C=CC3=C1C=C(C=C3)NC(=O)OCC

InChI

InChI=1S/C21H23N3O3/c1-3-22-14-20(25)24-18-8-6-5-7-15(18)9-10-16-11-12-17(13-19(16)24)23-21(26)27-4-2/h5-13,22H,3-4,14H2,1-2H3,(H,23,26)

InChIKey

WORZJDCFVXQUGR-UHFFFAOYSA-N

Compound name

ethyl N-[11-[2-(ethylamino)acetyl]benzo[b][1]benzazepin-2-yl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 365.17395 Da
Monoisotopic Mass: 3.2
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]+	366.181226	186.5
[M+Na]+	388.163168	191.5
[M-H]-	364.166674	191.7
[M+NH4]+	383.207773	198.7
[M+K]+	404.137108	192.6
[M+H-H2O]+	348.171210	178.8
[M+HCOO]-	410.172151	206.0
[M+CH3COO]-	424.187801	222.3
[M+Na-2H]-	386.148616	191.2
[M]+	365.17340142	186.8
[M]-	365.17449858	186.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe