CID 53365

75842-91-0

Structural Information

Molecular Formula
C21H28N2O
SMILES
CN1CCCN(CC1)CCOC(C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C21H28N2O/c1-22-13-8-14-23(16-15-22)17-18-24-21(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-7,9-12,21H,8,13-18H2,1H3
InChIKey
ONEBDHYJWIYHHZ-UHFFFAOYSA-N
Compound name
1-(2-benzhydryloxyethyl)-4-methyl-1,4-diazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.22015 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.22743 179.4
[M+Na]+ 347.20937 180.7
[M-H]- 323.21287 185.3
[M+NH4]+ 342.25397 188.9
[M+K]+ 363.18331 180.3
[M+H-H2O]+ 307.21741 168.8
[M+HCOO]- 369.21835 194.5
[M+CH3COO]- 383.23400 187.1
[M+Na-2H]- 345.19482 180.9
[M]+ 324.21960 173.1
[M]- 324.22070 173.1
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.