CID 71808

Mecloralurea

Structural Information

Molecular Formula
C4H7Cl3N2O2
SMILES
CNC(=O)NC(C(Cl)(Cl)Cl)O
InChI
InChI=1S/C4H7Cl3N2O2/c1-8-3(11)9-2(10)4(5,6)7/h2,10H,1H3,(H2,8,9,11)
InChIKey
BULMIDNYAWYAMZ-UHFFFAOYSA-N
Compound name
1-methyl-3-(2,2,2-trichloro-1-hydroxyethyl)urea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

15
References

187
Patents

219.9573 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.96458 141.5
[M+Na]+ 242.94652 148.8
[M-H]- 218.95002 139.5
[M+NH4]+ 237.99112 159.9
[M+K]+ 258.92046 144.7
[M+H-H2O]+ 202.95456 140.1
[M+HCOO]- 264.95550 148.9
[M+CH3COO]- 278.97115 185.7
[M+Na-2H]- 240.93197 145.3
[M]+ 219.95675 141.4
[M]- 219.95785 141.4
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.