CID 3080335

Phenol, 3-((2-((diethylamino)methyl)phenyl)thio)-, hydrochloride

Structural Information

Molecular Formula

C₁₇H₂₁NOS

SMILES

CCN(CC)CC1=CC=CC=C1SC2=CC=CC(=C2)O

InChI

InChI=1S/C17H21NOS/c1-3-18(4-2)13-14-8-5-6-11-17(14)20-16-10-7-9-15(19)12-16/h5-12,19H,3-4,13H2,1-2H3

InChIKey

DLMLJCNMNJCVPW-UHFFFAOYSA-N

Compound name

3-[2-(diethylaminomethyl)phenyl]sulfanylphenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 287.1344 Da
Monoisotopic Mass: 4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	288.141676	166.7
[M+Na]+	310.123618	172.9
[M-H]-	286.127124	173.2
[M+NH4]+	305.168223	182.7
[M+K]+	326.097558	168.2
[M+H-H2O]+	270.131660	158.7
[M+HCOO]-	332.132601	185.1
[M+CH3COO]-	346.148251	204.7
[M+Na-2H]-	308.109066	168.2
[M]+	287.13385142	169.9
[M]-	287.13494858	169.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe