CID 274331

60984-07-8

Structural Information

Molecular Formula
C13H18Cl2N4O2
SMILES
CC1=C(C=C(C=C1)NC(=O)NCCCl)NC(=O)NCCCl
InChI
InChI=1S/C13H18Cl2N4O2/c1-9-2-3-10(18-12(20)16-6-4-14)8-11(9)19-13(21)17-7-5-15/h2-3,8H,4-7H2,1H3,(H2,16,18,20)(H2,17,19,21)
InChIKey
WROOVDGVVQEBLC-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-[3-(2-chloroethylcarbamoylamino)-4-methylphenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.0807 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.08798 177.3
[M+Na]+ 355.06992 182.8
[M-H]- 331.07342 180.1
[M+NH4]+ 350.11452 191.6
[M+K]+ 371.04386 177.5
[M+H-H2O]+ 315.07796 171.6
[M+HCOO]- 377.07890 194.0
[M+CH3COO]- 391.09455 215.4
[M+Na-2H]- 353.05537 179.2
[M]+ 332.08015 179.7
[M]- 332.08125 179.7
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.