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]+ 241.11022 155.4
[M+Na]+ 263.09216 162.6
[M-H]- 239.09566 159.0
[M+NH4]+ 258.13676 173.8
[M+K]+ 279.06610 158.3
[M+H-H2O]+ 223.10020 149.8
[M+HCOO]- 285.10114 175.9
[M+CH3COO]- 299.11679 196.9
[M+Na-2H]- 261.07761 159.3
[M]+ 240.10239 157.7
[M]- 240.10349 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.