CID 99418

1-(5-chloropyridin-2-yl)-3-methylurea

Structural Information

Molecular Formula

C₇H₈ClN₃O

SMILES

CNC(=O)NC1=NC=C(C=C1)Cl

InChI

InChI=1S/C7H8ClN3O/c1-9-7(12)11-6-3-2-5(8)4-10-6/h2-4H,1H3,(H2,9,10,11,12)

InChIKey

GRPWTVWAOMIJHR-UHFFFAOYSA-N

Compound name

1-(5-chloro-2-pyridinyl)-3-methylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 185.03558 Da
Monoisotopic Mass: 0.8
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]+	186.042856	136.4
[M+Na]+	208.024798	144.7
[M-H]-	184.028304	138.9
[M+NH4]+	203.069403	155.3
[M+K]+	223.998738	141.5
[M+H-H2O]+	168.032840	130.3
[M+HCOO]-	230.033781	157.2
[M+CH3COO]-	244.049431	183.3
[M+Na-2H]-	206.010246	143.8
[M]+	185.03503142	136.8
[M]-	185.03612858	136.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe