CID 9801640

Piclozotan

Structural Information

Molecular Formula
C23H24ClN3O2
SMILES
C1CN(CC=C1C2=CC=CC=N2)CCCCN3C(=COC4=CC=CC=C4C3=O)Cl
InChI
InChI=1S/C23H24ClN3O2/c24-22-17-29-21-9-2-1-7-19(21)23(28)27(22)14-6-5-13-26-15-10-18(11-16-26)20-8-3-4-12-25-20/h1-4,7-10,12,17H,5-6,11,13-16H2
InChIKey
URMTUEWUIGOJBW-UHFFFAOYSA-N
Compound name
3-chloro-4-[4-(4-pyridin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

7
References

806
Patents

409.1557 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.16298 200.3
[M+Na]+ 432.14492 207.2
[M-H]- 408.14842 206.8
[M+NH4]+ 427.18952 206.5
[M+K]+ 448.11886 204.8
[M+H-H2O]+ 392.15296 187.5
[M+HCOO]- 454.15390 209.1
[M+CH3COO]- 468.16955 207.6
[M+Na-2H]- 430.13037 202.3
[M]+ 409.15515 198.7
[M]- 409.15625 198.7
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