CID 2757859

124700-01-2

Structural Information

Molecular Formula

C₇H₈ClN₃O

SMILES

C1=CC(=CC=C1NC(=O)NN)Cl

InChI

InChI=1S/C7H8ClN3O/c8-5-1-3-6(4-2-5)10-7(12)11-9/h1-4H,9H2,(H2,10,11,12)

InChIKey

OXFKGEPYTJGZOZ-UHFFFAOYSA-N

Compound name

1-amino-3-(4-chlorophenyl)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 60
Patents: 185.03558 Da
Monoisotopic Mass: 1.1
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	136.8
[M+Na]+	208.024798	144.4
[M-H]-	184.028304	140.3
[M+NH4]+	203.069403	156.4
[M+K]+	223.998738	140.8
[M+H-H2O]+	168.032840	131.5
[M+HCOO]-	230.033781	159.4
[M+CH3COO]-	244.049431	185.1
[M+Na-2H]-	206.010246	143.3
[M]+	185.03503142	135.1
[M]-	185.03612858	135.1

Literature stripe

literature stripe

Patent stripe

patents stripe