CID 2834072

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

Structural Information

Molecular Formula
C21H25N3O4
SMILES
CCOC(=O)NC1=CC2=C(CCC3=CC=CC=C3N2C(=O)CNCCO)C=C1
InChI
InChI=1S/C21H25N3O4/c1-2-28-21(27)23-17-10-9-16-8-7-15-5-3-4-6-18(15)24(19(16)13-17)20(26)14-22-11-12-25/h3-6,9-10,13,22,25H,2,7-8,11-12,14H2,1H3,(H,23,27)
InChIKey
CHOJXACXECKJKG-UHFFFAOYSA-N
Compound name
ethyl 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

1
Patents

383.1845 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.191776 189.3
[M+Na]+ 406.173718 192.6
[M-H]- 382.177224 192.7
[M+NH4]+ 401.218323 199.9
[M+K]+ 422.147658 194.0
[M+H-H2O]+ 366.181760 181.5
[M+HCOO]- 428.182701 206.1
[M+CH3COO]- 442.198351 222.7
[M+Na-2H]- 404.159166 192.9
[M]+ 383.18395142 187.9
[M]- 383.18504858 187.9
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

patents stripe