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

20
Patents

303.16232 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.169596 172.4
[M+Na]+ 326.151538 177.2
[M-H]- 302.155044 181.1
[M+NH4]+ 321.196143 186.1
[M+K]+ 342.125478 171.4
[M+H-H2O]+ 286.159580 162.5
[M+HCOO]- 348.160521 196.8
[M+CH3COO]- 362.176171 183.1
[M+Na-2H]- 324.136986 178.8
[M]+ 303.16177142 172.1
[M]- 303.16286858 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