CID 365386

Nsc632999

Structural Information

Molecular Formula

C₁₂H₁₁NOS

SMILES

C1=CC=C(C=C1)S(=O)C2=CC=CC=C2N

InChI

InChI=1S/C12H11NOS/c13-11-8-4-5-9-12(11)15(14)10-6-2-1-3-7-10/h1-9H,13H2

InChIKey

JLOIOAHBUWWPRI-UHFFFAOYSA-N

Compound name

2-(benzenesulfinyl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 217.05614 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]+	218.06342	144.7
[M+Na]+	240.04536	152.6
[M-H]-	216.04886	151.4
[M+NH4]+	235.08996	163.0
[M+K]+	256.01930	148.1
[M+H-H2O]+	200.05340	137.8
[M+HCOO]-	262.05434	164.4
[M+CH3COO]-	276.06999	187.2
[M+Na-2H]-	238.03081	148.4
[M]+	217.05559	144.1
[M]-	217.05669	144.1

Literature stripe

literature stripe

Patent stripe

patents stripe