CID 5047638

1-(2,5-dichlorophenyl)-3-methylurea

Structural Information

Molecular Formula
C8H8Cl2N2O
SMILES
CNC(=O)NC1=C(C=CC(=C1)Cl)Cl
InChI
InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-7-4-5(9)2-3-6(7)10/h2-4H,1H3,(H2,11,12,13)
InChIKey
TXDPKYYUDFWYIN-UHFFFAOYSA-N
Compound name
1-(2,5-dichlorophenyl)-3-methylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

218.00137 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.008646 143.4
[M+Na]+ 240.990588 152.7
[M-H]- 216.994094 146.9
[M+NH4]+ 236.035193 163.0
[M+K]+ 256.964528 147.8
[M+H-H2O]+ 200.998630 139.5
[M+HCOO]- 262.999571 160.1
[M+CH3COO]- 277.015221 189.5
[M+Na-2H]- 238.976036 148.6
[M]+ 218.00082142 145.3
[M]- 218.00191858 145.3
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