CID 98992

91561-27-2

Structural Information

Molecular Formula
C12H17ClN2O
SMILES
CC(CC1=CC=CC=C1)NC(=O)NCCCl
InChI
InChI=1S/C12H17ClN2O/c1-10(15-12(16)14-8-7-13)9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H2,14,15,16)
InChIKey
RPPAYBVAKVEDBE-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-(1-phenylpropan-2-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.10294 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.110216 156.0
[M+Na]+ 263.092158 161.0
[M-H]- 239.095664 158.8
[M+NH4]+ 258.136763 173.6
[M+K]+ 279.066098 157.1
[M+H-H2O]+ 223.100200 149.9
[M+HCOO]- 285.101141 175.5
[M+CH3COO]- 299.116791 195.4
[M+Na-2H]- 261.077606 160.0
[M]+ 240.10239142 156.8
[M]- 240.10348858 156.8
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

No patent data available for this compound.