CID 3692062

3-(3-chloro-4-methylphenyl)-1,1-diethylurea

Structural Information

Molecular Formula
C12H17ClN2O
SMILES
CCN(CC)C(=O)NC1=CC(=C(C=C1)C)Cl
InChI
InChI=1S/C12H17ClN2O/c1-4-15(5-2)12(16)14-10-7-6-9(3)11(13)8-10/h6-8H,4-5H2,1-3H3,(H,14,16)
InChIKey
NTXSMLYMIGVDRF-UHFFFAOYSA-N
Compound name
3-(3-chloro-4-methylphenyl)-1,1-diethylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

240.10294 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.11022 155.3
[M+Na]+ 263.09216 162.7
[M-H]- 239.09566 160.4
[M+NH4]+ 258.13676 174.4
[M+K]+ 279.06610 159.8
[M+H-H2O]+ 223.10020 149.5
[M+HCOO]- 285.10114 176.3
[M+CH3COO]- 299.11679 200.3
[M+Na-2H]- 261.07761 158.4
[M]+ 240.10239 158.9
[M]- 240.10349 158.9
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

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