CID 4260604

Monoamine derivative 2

Structural Information

Molecular Formula
C21H21NO
SMILES
C1=CC=C(C=C1)CCNCC2=CC(=CC=C2)OC3=CC=CC=C3
InChI
InChI=1S/C21H21NO/c1-3-8-18(9-4-1)14-15-22-17-19-10-7-13-21(16-19)23-20-11-5-2-6-12-20/h1-13,16,22H,14-15,17H2
InChIKey
VXWOCJGIIONIQR-UHFFFAOYSA-N
Compound name
N-[(3-phenoxyphenyl)methyl]-2-phenylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

303.16232 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.16960 172.4
[M+Na]+ 326.15154 177.2
[M-H]- 302.15504 181.1
[M+NH4]+ 321.19614 186.1
[M+K]+ 342.12548 171.4
[M+H-H2O]+ 286.15958 162.5
[M+HCOO]- 348.16052 196.8
[M+CH3COO]- 362.17617 183.1
[M+Na-2H]- 324.13699 178.8
[M]+ 303.16177 172.1
[M]- 303.16287 172.1
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

patents stripe