CID 3046510

1-propanamine, n-methyl-3-(2-(phenylthio)phenoxy)-, hydrochloride

Structural Information

Molecular Formula
C16H19NOS
SMILES
CNCCCOC1=CC=CC=C1SC2=CC=CC=C2
InChI
InChI=1S/C16H19NOS/c1-17-12-7-13-18-15-10-5-6-11-16(15)19-14-8-3-2-4-9-14/h2-6,8-11,17H,7,12-13H2,1H3
InChIKey
QFYYXBSYQBMVAO-UHFFFAOYSA-N
Compound name
N-methyl-3-(2-phenylsulfanylphenoxy)propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

273.11874 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.12602 161.6
[M+Na]+ 296.10796 167.8
[M-H]- 272.11146 167.9
[M+NH4]+ 291.15256 178.0
[M+K]+ 312.08190 162.7
[M+H-H2O]+ 256.11600 153.6
[M+HCOO]- 318.11694 181.5
[M+CH3COO]- 332.13259 199.7
[M+Na-2H]- 294.09341 165.5
[M]+ 273.11819 164.6
[M]- 273.11929 164.6
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