CID 3077227

Carbamic acid, (10,11-dihydro-5-(((2-hydroxyethyl)amino)acetyl)-5h-dibenz(b,f)azepin-3-yl)-, methyl ester, monohydrochloride

Structural Information

Molecular Formula
C20H23N3O4
SMILES
COC(=O)NC1=CC2=C(CCC3=CC=CC=C3N2C(=O)CNCCO)C=C1
InChI
InChI=1S/C20H23N3O4/c1-27-20(26)22-16-9-8-15-7-6-14-4-2-3-5-17(14)23(18(15)12-16)19(25)13-21-10-11-24/h2-5,8-9,12,21,24H,6-7,10-11,13H2,1H3,(H,22,26)
InChIKey
BHKKGPGBKPVPRC-UHFFFAOYSA-N
Compound name
methyl N-[11-[2-(2-hydroxyethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.16885 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.17613 185.0
[M+Na]+ 392.15807 188.7
[M-H]- 368.16157 188.6
[M+NH4]+ 387.20267 196.1
[M+K]+ 408.13201 190.4
[M+H-H2O]+ 352.16611 177.4
[M+HCOO]- 414.16705 202.2
[M+CH3COO]- 428.18270 219.9
[M+Na-2H]- 390.14352 189.1
[M]+ 369.16830 183.3
[M]- 369.16940 183.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.