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
4
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]+ 220.964576 141.5
[M+Na]+ 242.946518 148.8
[M-H]- 218.950024 139.5
[M+NH4]+ 237.991123 159.9
[M+K]+ 258.920458 144.7
[M+H-H2O]+ 202.954560 140.1
[M+HCOO]- 264.955501 148.9
[M+CH3COO]- 278.971151 185.7
[M+Na-2H]- 240.931966 145.3
[M]+ 219.95675142 141.4
[M]- 219.95784858 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

literature stripe

Patent stripe

patents stripe