CID 294284

Urea, 1-(2-chloroethyl)-3-(alpha-cyanobenzyl)-

Structural Information

Molecular Formula
C11H12ClN3O
SMILES
C1=CC=C(C=C1)C(C#N)NC(=O)NCCCl
InChI
InChI=1S/C11H12ClN3O/c12-6-7-14-11(16)15-10(8-13)9-4-2-1-3-5-9/h1-5,10H,6-7H2,(H2,14,15,16)
InChIKey
OOFLZNYWYLBUQX-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-[cyano(phenyl)methyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.0669 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.074176 157.1
[M+Na]+ 260.056118 164.8
[M-H]- 236.059624 159.5
[M+NH4]+ 255.100723 172.8
[M+K]+ 276.030058 160.2
[M+H-H2O]+ 220.064160 144.5
[M+HCOO]- 282.065101 173.5
[M+CH3COO]- 296.080751 204.7
[M+Na-2H]- 258.041566 160.9
[M]+ 237.06635142 152.2
[M]- 237.06744858 152.2
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.