CID 2492454

5-chloro-2-[(2,4-dimethylphenyl)sulfanyl]aniline

Structural Information

Molecular Formula

C₁₄H₁₄ClNS

SMILES

CC1=CC(=C(C=C1)SC2=C(C=C(C=C2)Cl)N)C

InChI

InChI=1S/C14H14ClNS/c1-9-3-5-13(10(2)7-9)17-14-6-4-11(15)8-12(14)16/h3-8H,16H2,1-2H3

InChIKey

UBVXYMCCJBSXIT-UHFFFAOYSA-N

Compound name

5-chloro-2-(2,4-dimethylphenyl)sulfanylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 263.05356 Da
Monoisotopic Mass: 4.7
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]+	264.060836	156.0
[M+Na]+	286.042778	166.5
[M-H]-	262.046284	163.1
[M+NH4]+	281.087383	174.4
[M+K]+	302.016718	159.5
[M+H-H2O]+	246.050820	150.2
[M+HCOO]-	308.051761	171.0
[M+CH3COO]-	322.067411	168.9
[M+Na-2H]-	284.028226	157.2
[M]+	263.05301142	159.3
[M]-	263.05410858	159.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.