CID 3080345

127906-84-7

Structural Information

Molecular Formula

C₁₆H₁₉NOS

SMILES

CC(C1=CC=CC=C1SC2=CC=CC(=C2)O)N(C)C

InChI

InChI=1S/C16H19NOS/c1-12(17(2)3)15-9-4-5-10-16(15)19-14-8-6-7-13(18)11-14/h4-12,18H,1-3H3

InChIKey

ZPDYJDPGMUVFQU-UHFFFAOYSA-N

Compound name

3-[2-[1-(dimethylamino)ethyl]phenyl]sulfanylphenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 273.11874 Da
Monoisotopic Mass: 3.9
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]+	274.12602	162.4
[M+Na]+	296.10796	168.7
[M-H]-	272.11146	169.2
[M+NH4]+	291.15256	178.9
[M+K]+	312.08190	164.8
[M+H-H2O]+	256.11600	154.8
[M+HCOO]-	318.11694	180.1
[M+CH3COO]-	332.13259	202.6
[M+Na-2H]-	294.09341	163.3
[M]+	273.11819	164.7
[M]-	273.11929	164.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe