CID 163653

N,n-dimethyl-n'-(3-phenyl-5-isothiazolyl)urea

Structural Information

Molecular Formula

C₁₂H₁₃N₃OS

SMILES

CN(C)C(=O)NC1=CC(=NS1)C2=CC=CC=C2

InChI

InChI=1S/C12H13N3OS/c1-15(2)12(16)13-11-8-10(14-17-11)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,13,16)

InChIKey

JYCYHPKVJWZDSX-UHFFFAOYSA-N

Compound name

1,1-dimethyl-3-(3-phenyl-1,2-thiazol-5-yl)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 247.07793 Da
Monoisotopic Mass: 2.2
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]+	248.085206	154.9
[M+Na]+	270.067148	162.2
[M-H]-	246.070654	162.3
[M+NH4]+	265.111753	173.3
[M+K]+	286.041088	159.7
[M+H-H2O]+	230.075190	146.9
[M+HCOO]-	292.076131	176.2
[M+CH3COO]-	306.091781	197.3
[M+Na-2H]-	268.052596	157.0
[M]+	247.07738142	157.2
[M]-	247.07847858	157.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe