CID 59674054

38764-51-1

Structural Information

Molecular Formula

C₇H₁₀N₂OS

SMILES

CS(=N)(=O)C1=CC=C(C=C1)N

InChI

InChI=1S/C7H10N2OS/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5,9H,8H2,1H3

InChIKey

NOVPSHLSKWPHFB-UHFFFAOYSA-N

Compound name

4-(methylsulfonimidoyl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 170.05139 Da
Monoisotopic Mass: 1.2
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]+	171.058666	132.4
[M+Na]+	193.040608	140.9
[M-H]-	169.044114	136.2
[M+NH4]+	188.085213	152.7
[M+K]+	209.014548	137.3
[M+H-H2O]+	153.048650	126.8
[M+HCOO]-	215.049591	152.5
[M+CH3COO]-	229.065241	180.0
[M+Na-2H]-	191.026056	137.9
[M]+	170.05084142	131.0
[M]-	170.05193858	131.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe