CID 18543163

3-chloro-4-(ethylsulfanyl)aniline

Structural Information

Molecular Formula

C₈H₁₀ClNS

SMILES

CCSC1=C(C=C(C=C1)N)Cl

InChI

InChI=1S/C8H10ClNS/c1-2-11-8-4-3-6(10)5-7(8)9/h3-5H,2,10H2,1H3

InChIKey

LNXLUAQFYHQATK-UHFFFAOYSA-N

Compound name

3-chloro-4-ethylsulfanylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 69
Patents: 187.02225 Da
Monoisotopic Mass: 3.0
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]+	188.029526	135.2
[M+Na]+	210.011468	144.9
[M-H]-	186.014974	139.0
[M+NH4]+	205.056073	156.4
[M+K]+	225.985408	139.9
[M+H-H2O]+	170.019510	130.8
[M+HCOO]-	232.020451	150.5
[M+CH3COO]-	246.036101	182.4
[M+Na-2H]-	207.996916	138.0
[M]+	187.02170142	137.7
[M]-	187.02279858	137.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe