CID 3539119

1-butyl-3-(4-chlorophenyl)-1-methylurea

Structural Information

Molecular Formula
C12H17ClN2O
SMILES
CCCCN(C)C(=O)NC1=CC=C(C=C1)Cl
InChI
InChI=1S/C12H17ClN2O/c1-3-4-9-15(2)12(16)14-11-7-5-10(13)6-8-11/h5-8H,3-4,9H2,1-2H3,(H,14,16)
InChIKey
XLMACJLYGSZGNG-UHFFFAOYSA-N
Compound name
1-butyl-3-(4-chlorophenyl)-1-methylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

240.10294 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.11022 155.7
[M+Na]+ 263.09216 162.1
[M-H]- 239.09566 160.3
[M+NH4]+ 258.13676 174.4
[M+K]+ 279.06610 159.1
[M+H-H2O]+ 223.10020 149.6
[M+HCOO]- 285.10114 176.7
[M+CH3COO]- 299.11679 199.2
[M+Na-2H]- 261.07761 159.5
[M]+ 240.10239 158.8
[M]- 240.10349 158.8
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

patents stripe