CID 215679

Brn 0624407

Structural Information

Molecular Formula
C22H27ClN2
SMILES
C1CCN2CCN(CCC2C1)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C22H27ClN2/c23-20-11-9-19(10-12-20)22(18-6-2-1-3-7-18)25-15-13-21-8-4-5-14-24(21)16-17-25/h1-3,6-7,9-12,21-22H,4-5,8,13-17H2
InChIKey
LAQXULWFFYTDRD-UHFFFAOYSA-N
Compound name
3-[(4-chlorophenyl)-phenylmethyl]-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

354.18628 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.19356 189.1
[M+Na]+ 377.17550 202.0
[M+NH4]+ 372.22010 197.9
[M+K]+ 393.14944 193.2
[M-H]- 353.17900 195.3
[M+Na-2H]- 375.16095 197.0
[M]+ 354.18573 193.2
[M]- 354.18683 193.2
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

No patent data available for this compound.