CID 97149

1-(2-chloroethyl)-3-mesitylurea

Structural Information

Molecular Formula
C12H17ClN2O
SMILES
CC1=CC(=C(C(=C1)C)NC(=O)NCCCl)C
InChI
InChI=1S/C12H17ClN2O/c1-8-6-9(2)11(10(3)7-8)15-12(16)14-5-4-13/h6-7H,4-5H2,1-3H3,(H2,14,15,16)
InChIKey
HEVQKTSFRAXZIU-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-(2,4,6-trimethylphenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

14
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 155.3
[M+Na]+ 263.09216 163.4
[M-H]- 239.09566 159.2
[M+NH4]+ 258.13676 174.0
[M+K]+ 279.06610 159.1
[M+H-H2O]+ 223.10020 149.9
[M+HCOO]- 285.10114 175.8
[M+CH3COO]- 299.11679 198.1
[M+Na-2H]- 261.07761 158.4
[M]+ 240.10239 157.9
[M]- 240.10349 157.9
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

patents stripe