CID 294136

Urea, 1-(2-chloroethyl)-3-veratryl-

Structural Information

Molecular Formula
C12H17ClN2O3
SMILES
COC1=C(C=C(C=C1)CNC(=O)NCCCl)OC
InChI
InChI=1S/C12H17ClN2O3/c1-17-10-4-3-9(7-11(10)18-2)8-15-12(16)14-6-5-13/h3-4,7H,5-6,8H2,1-2H3,(H2,14,15,16)
InChIKey
FPSMXWTXEIFDCI-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

272.09277 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.10005 160.4
[M+Na]+ 295.08199 167.3
[M-H]- 271.08549 163.9
[M+NH4]+ 290.12659 177.3
[M+K]+ 311.05593 164.2
[M+H-H2O]+ 255.09003 154.2
[M+HCOO]- 317.09097 181.4
[M+CH3COO]- 331.10662 201.1
[M+Na-2H]- 293.06744 164.4
[M]+ 272.09222 165.5
[M]- 272.09332 165.5
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

patents stripe