CID 265059

1-(2-chloroethyl)-3-(p-tolyl)urea

Structural Information

Molecular Formula
C10H13ClN2O
SMILES
CC1=CC=C(C=C1)NC(=O)NCCCl
InChI
InChI=1S/C10H13ClN2O/c1-8-2-4-9(5-3-8)13-10(14)12-7-6-11/h2-5H,6-7H2,1H3,(H2,12,13,14)
InChIKey
RXGRUNSDJGLKQI-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-(4-methylphenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

11
Patents

212.07164 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.07892 146.2
[M+Na]+ 235.06086 153.4
[M-H]- 211.06436 149.8
[M+NH4]+ 230.10546 165.4
[M+K]+ 251.03480 149.4
[M+H-H2O]+ 195.06890 140.7
[M+HCOO]- 257.06984 167.4
[M+CH3COO]- 271.08549 189.7
[M+Na-2H]- 233.04631 151.9
[M]+ 212.07109 147.4
[M]- 212.07219 147.4
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