CID 3025295

1-(2-chloroethyl)-3-(alpha,2,4-trimethylbenzyl)urea

Structural Information

Molecular Formula
C13H19ClN2O
SMILES
CC1=CC(=C(C=C1)C(C)NC(=O)NCCCl)C
InChI
InChI=1S/C13H19ClN2O/c1-9-4-5-12(10(2)8-9)11(3)16-13(17)15-7-6-14/h4-5,8,11H,6-7H2,1-3H3,(H2,15,16,17)
InChIKey
ZVCKGTUSSOFJNR-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-[1-(2,4-dimethylphenyl)ethyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.11859 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.12587 160.3
[M+Na]+ 277.10781 166.8
[M-H]- 253.11131 163.8
[M+NH4]+ 272.15241 178.1
[M+K]+ 293.08175 162.8
[M+H-H2O]+ 237.11585 154.6
[M+HCOO]- 299.11679 179.5
[M+CH3COO]- 313.13244 200.8
[M+Na-2H]- 275.09326 162.4
[M]+ 254.11804 162.3
[M]- 254.11914 162.3
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.