CID 3120

Diuron

Structural Information

Molecular Formula
C9H10Cl2N2O
SMILES
CN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl
InChI
InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
InChIKey
XMTQQYYKAHVGBJ-UHFFFAOYSA-N
Compound name
3-(3,4-dichlorophenyl)-1,1-dimethylurea
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

1945
References

81616
Patents

232.01701 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.024286 147.7
[M+Na]+ 255.006228 156.7
[M-H]- 231.009734 152.5
[M+NH4]+ 250.050833 167.4
[M+K]+ 270.980168 152.9
[M+H-H2O]+ 215.014270 143.3
[M+HCOO]- 277.015211 164.6
[M+CH3COO]- 291.030861 195.8
[M+Na-2H]- 252.991676 151.7
[M]+ 232.01646142 151.3
[M]- 232.01755858 151.3
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