CID 98728

62491-96-7

Structural Information

Molecular Formula

C₈H₁₀ClN₃O

SMILES

C1=CN=CC=C1NC(=O)NCCCl

InChI

InChI=1S/C8H10ClN3O/c9-3-6-11-8(13)12-7-1-4-10-5-2-7/h1-2,4-5H,3,6H2,(H2,10,11,12,13)

InChIKey

AMFLVHLPLULRRP-UHFFFAOYSA-N

Compound name

1-(2-chloroethyl)-3-pyridin-4-ylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 199.05124 Da
Monoisotopic Mass: 0.4
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]+	200.058516	140.7
[M+Na]+	222.040458	147.6
[M-H]-	198.043964	142.6
[M+NH4]+	217.085063	158.7
[M+K]+	238.014398	144.1
[M+H-H2O]+	182.048500	134.1
[M+HCOO]-	244.049441	161.2
[M+CH3COO]-	258.065091	185.1
[M+Na-2H]-	220.025906	148.4
[M]+	199.05069142	141.1
[M]-	199.05178858	141.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe