CID 175670

Dtxsid7073729

Structural Information

Molecular Formula

C₁₂H₁₂ClN₃O₂S

SMILES

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

InChI

InChI=1S/C12H12ClN3O2S/c1-16(18-2)12(17)14-11-7-10(15-19-11)8-3-5-9(13)6-4-8/h3-7H,1-2H3,(H,14,17)

InChIKey

WLOXCYAHNNLCDM-UHFFFAOYSA-N

Compound name

3-[3-(4-chlorophenyl)-1,2-thiazol-5-yl]-1-methoxy-1-methylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 297.03387 Da
Monoisotopic Mass: 2.8
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]+	298.041146	164.9
[M+Na]+	320.023088	173.5
[M-H]-	296.026594	172.6
[M+NH4]+	315.067693	182.3
[M+K]+	335.997028	169.9
[M+H-H2O]+	280.031130	157.8
[M+HCOO]-	342.032071	181.8
[M+CH3COO]-	356.047721	204.2
[M+Na-2H]-	318.008536	166.0
[M]+	297.03332142	171.0
[M]-	297.03441858	171.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe