CID 96887

1-(2-chloroethyl)-3-(2,6-xylyl)urea

Structural Information

Molecular Formula
C11H15ClN2O
SMILES
CC1=C(C(=CC=C1)C)NC(=O)NCCCl
InChI
InChI=1S/C11H15ClN2O/c1-8-4-3-5-9(2)10(8)14-11(15)13-7-6-12/h3-5H,6-7H2,1-2H3,(H2,13,14,15)
InChIKey
QURAGLSSZNXFCB-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-(2,6-dimethylphenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

226.0873 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.09458 150.8
[M+Na]+ 249.07652 158.5
[M-H]- 225.08002 154.5
[M+NH4]+ 244.12112 169.8
[M+K]+ 265.05046 154.3
[M+H-H2O]+ 209.08456 145.4
[M+HCOO]- 271.08550 171.6
[M+CH3COO]- 285.10115 193.9
[M+Na-2H]- 247.06197 155.2
[M]+ 226.08675 152.7
[M]- 226.08785 152.7
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

No patent data available for this compound.