CID 3470531

1-(2-chloro-5-trifluoromethylphenyl)-3-methylurea

Structural Information

Molecular Formula
C9H8ClF3N2O
SMILES
CNC(=O)NC1=C(C=CC(=C1)C(F)(F)F)Cl
InChI
InChI=1S/C9H8ClF3N2O/c1-14-8(16)15-7-4-5(9(11,12)13)2-3-6(7)10/h2-4H,1H3,(H2,14,15,16)
InChIKey
BOIIXGFYKTYRPY-UHFFFAOYSA-N
Compound name
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

252.02773 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.03501 148.2
[M+Na]+ 275.01695 157.3
[M-H]- 251.02045 148.4
[M+NH4]+ 270.06155 166.0
[M+K]+ 290.99089 152.8
[M+H-H2O]+ 235.02499 140.8
[M+HCOO]- 297.02593 165.0
[M+CH3COO]- 311.04158 195.8
[M+Na-2H]- 273.00240 152.7
[M]+ 252.02718 145.3
[M]- 252.02828 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