CID 750418

26130-03-0

Structural Information

Molecular Formula

C₁₅H₁₂ClN₃O₂S

SMILES

COC1=CC2=C(C=C1)N=C(S2)NC(=O)NC3=CC=C(C=C3)Cl

InChI

InChI=1S/C15H12ClN3O2S/c1-21-11-6-7-12-13(8-11)22-15(18-12)19-14(20)17-10-4-2-9(16)3-5-10/h2-8H,1H3,(H2,17,18,19,20)

InChIKey

JEAPDUIQVDFIQE-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)-3-(6-methoxy-1,3-benzothiazol-2-yl)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 11
Patents: 333.03387 Da
Monoisotopic Mass: 3.9
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]+	334.04115	171.9
[M+Na]+	356.02309	182.4
[M-H]-	332.02659	179.4
[M+NH4]+	351.06769	188.5
[M+K]+	371.99703	176.3
[M+H-H2O]+	316.03113	165.1
[M+HCOO]-	378.03207	188.7
[M+CH3COO]-	392.04772	184.0
[M+Na-2H]-	354.00854	176.0
[M]+	333.03332	178.8
[M]-	333.03442	178.8

Literature stripe

literature stripe

Patent stripe

patents stripe