CID 53364

1-(2-((p-fluoro-alpha-phenylbenzyl)oxy)ethyl)-4-methylhexahydro-1h-1,4-diazepine

Structural Information

Molecular Formula
C21H27FN2O
SMILES
CN1CCCN(CC1)CCOC(C2=CC=CC=C2)C3=CC=C(C=C3)F
InChI
InChI=1S/C21H27FN2O/c1-23-12-5-13-24(15-14-23)16-17-25-21(18-6-3-2-4-7-18)19-8-10-20(22)11-9-19/h2-4,6-11,21H,5,12-17H2,1H3
InChIKey
QKSYLNJEVWJBBN-UHFFFAOYSA-N
Compound name
1-[2-[(4-fluorophenyl)-phenylmethoxy]ethyl]-4-methyl-1,4-diazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.21075 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.21803 181.0
[M+Na]+ 365.19997 183.2
[M-H]- 341.20347 186.0
[M+NH4]+ 360.24457 190.1
[M+K]+ 381.17391 182.6
[M+H-H2O]+ 325.20801 169.6
[M+HCOO]- 387.20895 195.1
[M+CH3COO]- 401.22460 188.5
[M+Na-2H]- 363.18542 181.3
[M]+ 342.21020 174.1
[M]- 342.21130 174.2
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.