CID 71264

Tiracizine

Structural Information

Molecular Formula
C21H25N3O3
SMILES
CCOC(=O)NC1=CC2=C(CCC3=CC=CC=C3N2C(=O)CN(C)C)C=C1
InChI
InChI=1S/C21H25N3O3/c1-4-27-21(26)22-17-12-11-16-10-9-15-7-5-6-8-18(15)24(19(16)13-17)20(25)14-23(2)3/h5-8,11-13H,4,9-10,14H2,1-3H3,(H,22,26)
InChIKey
KJAMZCVTJDTESW-UHFFFAOYSA-N
Compound name
ethyl N-[11-[2-(dimethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

75
References

23774
Patents

367.1896 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.19688 185.7
[M+Na]+ 390.17882 194.5
[M+NH4]+ 385.22342 191.5
[M+K]+ 406.15276 189.9
[M-H]- 366.18232 188.0
[M+Na-2H]- 388.16427 189.4
[M]+ 367.18905 187.4
[M]- 367.19015 187.4
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