CID 57906

Brn 3406307

Structural Information

Molecular Formula
C20H27NO2
SMILES
CCC(CO)NCCCC1=CC=C(C=C1)COC2=CC=CC=C2
InChI
InChI=1S/C20H27NO2/c1-2-19(15-22)21-14-6-7-17-10-12-18(13-11-17)16-23-20-8-4-3-5-9-20/h3-5,8-13,19,21-22H,2,6-7,14-16H2,1H3
InChIKey
JSEBUQPWKWPIBC-UHFFFAOYSA-N
Compound name
2-[3-[4-(phenoxymethyl)phenyl]propylamino]butan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.2042 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.211476 178.0
[M+Na]+ 336.193418 181.1
[M-H]- 312.196924 182.0
[M+NH4]+ 331.238023 191.1
[M+K]+ 352.167358 176.5
[M+H-H2O]+ 296.201460 169.2
[M+HCOO]- 358.202401 199.2
[M+CH3COO]- 372.218051 208.4
[M+Na-2H]- 334.178866 180.7
[M]+ 313.20365142 179.1
[M]- 313.20474858 179.1
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.