CID 3080339

Phenol, 2-((2-((dipropylamino)methyl)phenyl)thio)-, hydrochloride

Structural Information

Molecular Formula

C₁₉H₂₅NOS

SMILES

CCCN(CCC)CC1=CC=CC=C1SC2=CC=CC=C2O

InChI

InChI=1S/C19H25NOS/c1-3-13-20(14-4-2)15-16-9-5-7-11-18(16)22-19-12-8-6-10-17(19)21/h5-12,21H,3-4,13-15H2,1-2H3

InChIKey

VZAHOCNBVJIEQR-UHFFFAOYSA-N

Compound name

2-[2-[(dipropylamino)methyl]phenyl]sulfanylphenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 315.16568 Da
Monoisotopic Mass: 5.3
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]+	316.172956	175.5
[M+Na]+	338.154898	180.8
[M-H]-	314.158404	181.6
[M+NH4]+	333.199503	190.3
[M+K]+	354.128838	175.6
[M+H-H2O]+	298.162940	167.1
[M+HCOO]-	360.163881	193.2
[M+CH3COO]-	374.179531	210.6
[M+Na-2H]-	336.140346	176.0
[M]+	315.16513142	179.3
[M]-	315.16622858	179.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe