CID 293508

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

Structural Information

Molecular Formula
C12H17ClN2O
SMILES
CC1=C(C(=CC=C1)C)CNC(=O)NCCCl
InChI
InChI=1S/C12H17ClN2O/c1-9-4-3-5-10(2)11(9)8-15-12(16)14-7-6-13/h3-5H,6-8H2,1-2H3,(H2,14,15,16)
InChIKey
GHSMMQGSUGSXNU-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-[(2,6-dimethylphenyl)methyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.10294 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.110216 155.4
[M+Na]+ 263.092158 162.6
[M-H]- 239.095664 159.0
[M+NH4]+ 258.136763 173.8
[M+K]+ 279.066098 158.3
[M+H-H2O]+ 223.100200 149.8
[M+HCOO]- 285.101141 175.9
[M+CH3COO]- 299.116791 196.9
[M+Na-2H]- 261.077606 159.3
[M]+ 240.10239142 157.7
[M]- 240.10348858 157.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.