CID 51890157

4-[(3-methoxypropyl)sulfanyl]aniline

Structural Information

Molecular Formula

C₁₀H₁₅NOS

SMILES

COCCCSC1=CC=C(C=C1)N

InChI

InChI=1S/C10H15NOS/c1-12-7-2-8-13-10-5-3-9(11)4-6-10/h3-6H,2,7-8,11H2,1H3

InChIKey

MXUUBQRENKSQPB-UHFFFAOYSA-N

Compound name

4-(3-methoxypropylsulfanyl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 197.08743 Da
Monoisotopic Mass: 2.0
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]+	198.09471	141.8
[M+Na]+	220.07665	149.0
[M-H]-	196.08015	144.9
[M+NH4]+	215.12125	161.4
[M+K]+	236.05059	145.7
[M+H-H2O]+	180.08469	135.5
[M+HCOO]-	242.08563	161.3
[M+CH3COO]-	256.10128	185.4
[M+Na-2H]-	218.06210	144.8
[M]+	197.08688	144.2
[M]-	197.08798	144.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe