CID 71372718

634192-72-6

Structural Information

Molecular Formula

C₆H₈ClN₃OS

SMILES

CNC(=O)NCC1=CN=C(S1)Cl

InChI

InChI=1S/C6H8ClN3OS/c1-8-6(11)10-3-4-2-9-5(7)12-4/h2H,3H2,1H3,(H2,8,10,11)

InChIKey

MGFSUYNSKZUJOH-UHFFFAOYSA-N

Compound name

1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methylurea

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 6
Patents: 205.00766 Da
Monoisotopic Mass: 0.9
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]+	206.01494	141.2
[M+Na]+	227.99688	150.0
[M-H]-	204.00038	144.2
[M+NH4]+	223.04148	161.7
[M+K]+	243.97082	146.3
[M+H-H2O]+	188.00492	135.5
[M+HCOO]-	250.00586	157.6
[M+CH3COO]-	264.02151	184.1
[M+Na-2H]-	225.98233	143.6
[M]+	205.00711	143.9
[M]-	205.00821	143.9

Literature stripe

literature stripe

Patent stripe

patents stripe