CID 3077219

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

Structural Information

Molecular Formula
C23H29N3O3
SMILES
CCCCNCC(=O)N1C2=CC=CC=C2CCC3=C1C=C(C=C3)NC(=O)OCC
InChI
InChI=1S/C23H29N3O3/c1-3-5-14-24-16-22(27)26-20-9-7-6-8-17(20)10-11-18-12-13-19(15-21(18)26)25-23(28)29-4-2/h6-9,12-13,15,24H,3-5,10-11,14,16H2,1-2H3,(H,25,28)
InChIKey
LHGGSAPWTMHPJN-UHFFFAOYSA-N
Compound name
ethyl N-[11-[2-(butylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

395.2209 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.22818 195.5
[M+Na]+ 418.21012 198.6
[M-H]- 394.21362 199.9
[M+NH4]+ 413.25472 206.4
[M+K]+ 434.18406 199.4
[M+H-H2O]+ 378.21816 187.3
[M+HCOO]- 440.21910 212.9
[M+CH3COO]- 454.23475 228.2
[M+Na-2H]- 416.19557 198.3
[M]+ 395.22035 195.0
[M]- 395.22145 195.0
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