CID 25741

1-(3-chloro-para-tolyl)-urea

Structural Information

Molecular Formula
C8H9ClN2O
SMILES
CC1=C(C=C(C=C1)NC(=O)N)Cl
InChI
InChI=1S/C8H9ClN2O/c1-5-2-3-6(4-7(5)9)11-8(10)12/h2-4H,1H3,(H3,10,11,12)
InChIKey
GAFWRUXZGSUTHS-UHFFFAOYSA-N
Compound name
(3-chloro-4-methylphenyl)urea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

140
Patents

184.04034 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.04762 137.1
[M+Na]+ 207.02956 146.0
[M-H]- 183.03306 140.8
[M+NH4]+ 202.07416 157.4
[M+K]+ 223.00350 142.2
[M+H-H2O]+ 167.03760 132.3
[M+HCOO]- 229.03854 158.3
[M+CH3COO]- 243.05419 184.9
[M+Na-2H]- 205.01501 142.1
[M]+ 184.03979 136.9
[M]- 184.04089 136.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe