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

3
Patents

273.11874 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.126016 161.6
[M+Na]+ 296.107958 167.8
[M-H]- 272.111464 167.9
[M+NH4]+ 291.152563 178.0
[M+K]+ 312.081898 162.7
[M+H-H2O]+ 256.116000 153.6
[M+HCOO]- 318.116941 181.5
[M+CH3COO]- 332.132591 199.7
[M+Na-2H]- 294.093406 165.5
[M]+ 273.11819142 164.6
[M]- 273.11928858 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