CID 1380478

Carbamic acid, (5-(((1,1-dimethylethyl)amino)acetyl)-10,11-dihydro-5h-dibenz(b,f)azepin-3-yl)-, ethyl ester, hydrochloride, hydrate (1:1:1)

Structural Information

Molecular Formula
C23H29N3O3
SMILES
CCOC(=O)NC1=CC2=C(CCC3=CC=CC=C3N2C(=O)CNC(C)(C)C)C=C1
InChI
InChI=1S/C23H29N3O3/c1-5-29-22(28)25-18-13-12-17-11-10-16-8-6-7-9-19(16)26(20(17)14-18)21(27)15-24-23(2,3)4/h6-9,12-14,24H,5,10-11,15H2,1-4H3,(H,25,28)
InChIKey
MKJYFUZHQOPKOD-UHFFFAOYSA-N
Compound name
ethyl N-[11-[2-(tert-butylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

395.2209 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.22818 196.2
[M+Na]+ 418.21012 199.7
[M-H]- 394.21362 200.9
[M+NH4]+ 413.25472 207.2
[M+K]+ 434.18406 201.2
[M+H-H2O]+ 378.21816 188.7
[M+HCOO]- 440.21910 212.1
[M+CH3COO]- 454.23475 228.0
[M+Na-2H]- 416.19557 199.9
[M]+ 395.22035 195.2
[M]- 395.22145 195.2
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