CID 3057310

3-phenylmethylamino-1-(4-methoxymethylphenoxy)-propanol-2 hydrochloride

Structural Information

Molecular Formula
C18H23NO3
SMILES
COCC1=CC=C(C=C1)OCC(CNCC2=CC=CC=C2)O
InChI
InChI=1S/C18H23NO3/c1-21-13-16-7-9-18(10-8-16)22-14-17(20)12-19-11-15-5-3-2-4-6-15/h2-10,17,19-20H,11-14H2,1H3
InChIKey
UCTDGGDOAKYHJS-UHFFFAOYSA-N
Compound name
1-(benzylamino)-3-[4-(methoxymethyl)phenoxy]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

301.1678 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.17508 171.9
[M+Na]+ 324.15702 175.7
[M-H]- 300.16052 176.3
[M+NH4]+ 319.20162 185.4
[M+K]+ 340.13096 172.2
[M+H-H2O]+ 284.16506 163.2
[M+HCOO]- 346.16600 194.0
[M+CH3COO]- 360.18165 204.5
[M+Na-2H]- 322.14247 175.8
[M]+ 301.16725 173.7
[M]- 301.16835 173.7
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