CID 13781605

113546-44-4

Structural Information

Molecular Formula

C₇H₇ClN₂O

SMILES

C1=CC=C(C=C1)NC(=O)NCl

InChI

InChI=1S/C7H7ClN2O/c8-10-7(11)9-6-4-2-1-3-5-6/h1-5H,(H2,9,10,11)

InChIKey

ULYSMQORPOQZCP-UHFFFAOYSA-N

Compound name

1-chloro-3-phenylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 170.02469 Da
Monoisotopic Mass: 1.4
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]+	171.031966	132.3
[M+Na]+	193.013908	139.8
[M-H]-	169.017414	136.0
[M+NH4]+	188.058513	152.8
[M+K]+	208.987848	136.6
[M+H-H2O]+	153.021950	127.2
[M+HCOO]-	215.022891	154.5
[M+CH3COO]-	229.038541	179.5
[M+Na-2H]-	190.999356	140.4
[M]+	170.02414142	131.9
[M]-	170.02523858	131.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe