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

4
Patents

252.02773 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.035006 148.2
[M+Na]+ 275.016948 157.3
[M-H]- 251.020454 148.4
[M+NH4]+ 270.061553 166.0
[M+K]+ 290.990888 152.8
[M+H-H2O]+ 235.024990 140.8
[M+HCOO]- 297.025931 165.0
[M+CH3COO]- 311.041581 195.8
[M+Na-2H]- 273.002396 152.7
[M]+ 252.02718142 145.3
[M]- 252.02827858 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