CID 145853

72319-20-1

Structural Information

Molecular Formula

C₁₂H₁₂N₂S

SMILES

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

InChI

InChI=1S/C12H12N2S/c13-9-5-7-10(8-6-9)15-12-4-2-1-3-11(12)14/h1-8H,13-14H2

InChIKey

SDFBOZZUDRGADA-UHFFFAOYSA-N

Compound name

2-(4-aminophenyl)sulfanylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 189
Patents: 216.07211 Da
Monoisotopic Mass: 2.6
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]+	217.079386	144.6
[M+Na]+	239.061328	152.7
[M-H]-	215.064834	150.8
[M+NH4]+	234.105933	162.8
[M+K]+	255.035268	147.1
[M+H-H2O]+	199.069370	137.6
[M+HCOO]-	261.070311	165.2
[M+CH3COO]-	275.085961	157.3
[M+Na-2H]-	237.046776	148.2
[M]+	216.07156142	142.6
[M]-	216.07265858	142.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe