CID 1069336

Carbamic acid, (10,11-dihydro-5-(((1-methylethyl)amino)acetyl)-5h-dibenz(b,f)azepin-3-yl)-, ethyl ester, monohydrochloride

Structural Information

Molecular Formula
C22H27N3O3
SMILES
CCOC(=O)NC1=CC2=C(CCC3=CC=CC=C3N2C(=O)CNC(C)C)C=C1
InChI
InChI=1S/C22H27N3O3/c1-4-28-22(27)24-18-12-11-17-10-9-16-7-5-6-8-19(16)25(20(17)13-18)21(26)14-23-15(2)3/h5-8,11-13,15,23H,4,9-10,14H2,1-3H3,(H,24,27)
InChIKey
SQAQIDLYUARPAI-UHFFFAOYSA-N
Compound name
ethyl N-[11-[2-(propan-2-ylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

381.20523 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.21251 190.0
[M+Na]+ 404.19445 198.1
[M+NH4]+ 399.23905 195.3
[M+K]+ 420.16839 193.5
[M-H]- 380.19795 191.8
[M+Na-2H]- 402.17990 192.9
[M]+ 381.20468 191.4
[M]- 381.20578 191.4
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