CID 276675

1-(2-chloroethyl)-3-(2,4,5-trimethylphenyl)urea

Structural Information

Molecular Formula
C12H17ClN2O
SMILES
CC1=CC(=C(C=C1C)NC(=O)NCCCl)C
InChI
InChI=1S/C12H17ClN2O/c1-8-6-10(3)11(7-9(8)2)15-12(16)14-5-4-13/h6-7H,4-5H2,1-3H3,(H2,14,15,16)
InChIKey
IOGVWLJEOHLQMH-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-(2,4,5-trimethylphenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.10294 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.11022 154.4
[M+Na]+ 263.09216 166.4
[M+NH4]+ 258.13676 162.4
[M+K]+ 279.06610 159.3
[M-H]- 239.09566 157.4
[M+Na-2H]- 261.07761 160.2
[M]+ 240.10239 157.1
[M]- 240.10349 157.1
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.