CID 3077221

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

Structural Information

Molecular Formula
C21H25N3O3
SMILES
CC(C)OC(=O)NC1=CC2=C(CCC3=CC=CC=C3N2C(=O)CNC)C=C1
InChI
InChI=1S/C21H25N3O3/c1-14(2)27-21(26)23-17-11-10-16-9-8-15-6-4-5-7-18(15)24(19(16)12-17)20(25)13-22-3/h4-7,10-12,14,22H,8-9,13H2,1-3H3,(H,23,26)
InChIKey
RFYXTAAHCGSIRR-UHFFFAOYSA-N
Compound name
propan-2-yl N-[11-[2-(methylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

367.1896 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.196876 186.4
[M+Na]+ 390.178818 190.1
[M-H]- 366.182324 191.3
[M+NH4]+ 385.223423 198.3
[M+K]+ 406.152758 192.0
[M+H-H2O]+ 350.186860 178.9
[M+HCOO]- 412.187801 203.6
[M+CH3COO]- 426.203451 223.6
[M+Na-2H]- 388.164266 189.2
[M]+ 367.18905142 184.9
[M]- 367.19014858 184.9
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