CID 460655

4-(o-tolylsulfonyl)aniline

Structural Information

Molecular Formula

C₁₃H₁₃NO₂S

SMILES

CC1=CC=CC=C1S(=O)(=O)C2=CC=C(C=C2)N

InChI

InChI=1S/C13H13NO2S/c1-10-4-2-3-5-13(10)17(15,16)12-8-6-11(14)7-9-12/h2-9H,14H2,1H3

InChIKey

TYBWNOXLIDGMGO-UHFFFAOYSA-N

Compound name

4-(2-methylphenyl)sulfonylaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 15
Patents: 247.0667 Da
Monoisotopic Mass: 2.4
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]+	248.07398	152.9
[M+Na]+	270.05592	162.0
[M-H]-	246.05942	159.9
[M+NH4]+	265.10052	170.4
[M+K]+	286.02986	157.2
[M+H-H2O]+	230.06396	146.2
[M+HCOO]-	292.06490	172.1
[M+CH3COO]-	306.08055	192.2
[M+Na-2H]-	268.04137	157.3
[M]+	247.06615	153.9
[M]-	247.06725	153.9

Literature stripe

literature stripe

Patent stripe

patents stripe