CID 3077234

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

Structural Information

Molecular Formula
C22H27N3O3
SMILES
CCNCCC(=O)N1C2=CC=CC=C2CCC3=C1C=C(C=C3)NC(=O)OCC
InChI
InChI=1S/C22H27N3O3/c1-3-23-14-13-21(26)25-19-8-6-5-7-16(19)9-10-17-11-12-18(15-20(17)25)24-22(27)28-4-2/h5-8,11-12,15,23H,3-4,9-10,13-14H2,1-2H3,(H,24,27)
InChIKey
DQHZBSGYGAMGOZ-UHFFFAOYSA-N
Compound name
ethyl N-[11-[3-(ethylamino)propanoyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

381.20523 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.212506 191.2
[M+Na]+ 404.194448 194.7
[M-H]- 380.197954 195.7
[M+NH4]+ 399.239053 202.6
[M+K]+ 420.168388 195.7
[M+H-H2O]+ 364.202490 183.1
[M+HCOO]- 426.203431 208.9
[M+CH3COO]- 440.219081 225.4
[M+Na-2H]- 402.179896 194.4
[M]+ 381.20468142 190.4
[M]- 381.20577858 190.4
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