CID 215678

36063-94-2

Structural Information

Molecular Formula
C22H28N2
SMILES
C1CCN2CCN(CCC2C1)C(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C22H28N2/c1-3-9-19(10-4-1)22(20-11-5-2-6-12-20)24-16-14-21-13-7-8-15-23(21)17-18-24/h1-6,9-12,21-22H,7-8,13-18H2
InChIKey
JYYRLWRAGIVFPR-UHFFFAOYSA-N
Compound name
3-benzhydryl-2,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-d][1,4]diazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.22525 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.23253 179.5
[M+Na]+ 343.21447 180.2
[M-H]- 319.21797 185.6
[M+NH4]+ 338.25907 189.8
[M+K]+ 359.18841 177.8
[M+H-H2O]+ 303.22251 168.9
[M+HCOO]- 365.22345 191.1
[M+CH3COO]- 379.23910 186.4
[M+Na-2H]- 341.19992 181.1
[M]+ 320.22470 168.2
[M]- 320.22580 168.2
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