CID 45051174

N-(1,3-benzothiazol-2-yl)-n'-(3-chloro-4-methylphenyl)urea

Structural Information

Molecular Formula

C₁₅H₁₂ClN₃OS

SMILES

CC1=C(C=C(C=C1)NC(=O)NC2=NC3=CC=CC=C3S2)Cl

InChI

InChI=1S/C15H12ClN3OS/c1-9-6-7-10(8-11(9)16)17-14(20)19-15-18-12-4-2-3-5-13(12)21-15/h2-8H,1H3,(H2,17,18,19,20)

InChIKey

GNYHXMONPVOQBC-UHFFFAOYSA-N

Compound name

1-(1,3-benzothiazol-2-yl)-3-(3-chloro-4-methylphenyl)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 317.03897 Da
Monoisotopic Mass: 4.3
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]+	318.046246	169.1
[M+Na]+	340.028188	180.0
[M-H]-	316.031694	176.7
[M+NH4]+	335.072793	186.5
[M+K]+	356.002128	173.1
[M+H-H2O]+	300.036230	162.5
[M+HCOO]-	362.037171	185.8
[M+CH3COO]-	376.052821	181.5
[M+Na-2H]-	338.013636	173.0
[M]+	317.03842142	174.6
[M]-	317.03951858	174.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.