CID 82602

10396-10-8

Structural Information

Molecular Formula

C₈H₁₁N₃O₃S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NNC(=O)N

InChI

InChI=1S/C8H11N3O3S/c1-6-2-4-7(5-3-6)15(13,14)11-10-8(9)12/h2-5,11H,1H3,(H3,9,10,12)

InChIKey

VRFNYSYURHAPFL-UHFFFAOYSA-N

Compound name

[(4-methylphenyl)sulfonylamino]urea

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 8572
Patents: 229.05211 Da
Monoisotopic Mass: 0.2
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]+	230.059386	146.1
[M+Na]+	252.041328	152.8
[M-H]-	228.044834	149.4
[M+NH4]+	247.085933	163.1
[M+K]+	268.015268	149.9
[M+H-H2O]+	212.049370	139.4
[M+HCOO]-	274.050311	166.3
[M+CH3COO]-	288.065961	192.0
[M+Na-2H]-	250.026776	150.9
[M]+	229.05156142	145.6
[M]-	229.05265858	145.6

Literature stripe

literature stripe

Patent stripe

patents stripe