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]+ 241.11022 156.0
[M+Na]+ 263.09216 161.0
[M-H]- 239.09566 158.8
[M+NH4]+ 258.13676 173.6
[M+K]+ 279.06610 157.1
[M+H-H2O]+ 223.10020 149.9
[M+HCOO]- 285.10114 175.5
[M+CH3COO]- 299.11679 195.4
[M+Na-2H]- 261.07761 160.0
[M]+ 240.10239 156.8
[M]- 240.10349 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.