CID 1645708

134068-17-0

Structural Information

Molecular Formula
C21H25N3O3
SMILES
CCNCC(=O)N1C2=CC=CC=C2CCC3=C1C=C(C=C3)NC(=O)OCC
InChI
InChI=1S/C21H25N3O3/c1-3-22-14-20(25)24-18-8-6-5-7-15(18)9-10-16-11-12-17(13-19(16)24)23-21(26)27-4-2/h5-8,11-13,22H,3-4,9-10,14H2,1-2H3,(H,23,26)
InChIKey
BHVLAOZBEMMGPS-UHFFFAOYSA-N
Compound name
ethyl N-[11-[2-(ethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

4
Patents

367.1896 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.19688 186.8
[M+Na]+ 390.17882 190.8
[M-H]- 366.18232 191.6
[M+NH4]+ 385.22342 198.8
[M+K]+ 406.15276 191.9
[M+H-H2O]+ 350.18686 179.0
[M+HCOO]- 412.18780 204.9
[M+CH3COO]- 426.20345 222.7
[M+Na-2H]- 388.16427 190.6
[M]+ 367.18905 185.8
[M]- 367.19015 185.8
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