CID 11994744

947617-93-8

Structural Information

Molecular Formula
C21H26N2O
SMILES
CC1=CC2=C(C=C1)OC3(CCN2)CCN(CC3)CC4=CC=CC=C4
InChI
InChI=1S/C21H26N2O/c1-17-7-8-20-19(15-17)22-12-9-21(24-20)10-13-23(14-11-21)16-18-5-3-2-4-6-18/h2-8,15,22H,9-14,16H2,1H3
InChIKey
UFCMNQDJUYQRPO-UHFFFAOYSA-N
Compound name
1'-benzyl-7-methylspiro[4,5-dihydro-3H-1,5-benzoxazepine-2,4'-piperidine]
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.2045 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.21178 180.1
[M+Na]+ 345.19372 183.8
[M-H]- 321.19722 185.7
[M+NH4]+ 340.23832 191.4
[M+K]+ 361.16766 181.7
[M+H-H2O]+ 305.20176 169.6
[M+HCOO]- 367.20270 190.9
[M+CH3COO]- 381.21835 187.7
[M+Na-2H]- 343.17917 184.0
[M]+ 322.20395 170.6
[M]- 322.20505 170.6
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.