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: 16
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]+	198.094706	141.8
[M+Na]+	220.076648	149.0
[M-H]-	196.080154	144.9
[M+NH4]+	215.121253	161.4
[M+K]+	236.050588	145.7
[M+H-H2O]+	180.084690	135.5
[M+HCOO]-	242.085631	161.3
[M+CH3COO]-	256.101281	185.4
[M+Na-2H]-	218.062096	144.8
[M]+	197.08688142	144.2
[M]-	197.08797858	144.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe