CID 3046512

2-(4-methylaminobutoxy)diphenylsulfide hydrochloride

Structural Information

Molecular Formula

C₁₇H₂₁NOS

SMILES

CNCCCCOC1=CC=CC=C1SC2=CC=CC=C2

InChI

InChI=1S/C17H21NOS/c1-18-13-7-8-14-19-16-11-5-6-12-17(16)20-15-9-3-2-4-10-15/h2-6,9-12,18H,7-8,13-14H2,1H3

InChIKey

BNRILQDZJJSXBU-UHFFFAOYSA-N

Compound name

N-methyl-4-(2-phenylsulfanylphenoxy)butan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
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	166.0
[M+Na]+	310.123618	171.7
[M-H]-	286.127124	172.0
[M+NH4]+	305.168223	181.8
[M+K]+	326.097558	166.4
[M+H-H2O]+	270.131660	157.8
[M+HCOO]-	332.132601	185.5
[M+CH3COO]-	346.148251	202.7
[M+Na-2H]-	308.109066	169.3
[M]+	287.13385142	169.3
[M]-	287.13494858	169.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe