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]+ 325.227426 179.4
[M+Na]+ 347.209368 180.7
[M-H]- 323.212874 185.3
[M+NH4]+ 342.253973 188.9
[M+K]+ 363.183308 180.3
[M+H-H2O]+ 307.217410 168.8
[M+HCOO]- 369.218351 194.5
[M+CH3COO]- 383.234001 187.1
[M+Na-2H]- 345.194816 180.9
[M]+ 324.21960142 173.1
[M]- 324.22069858 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.