CID 13670343

1-[4-hydroxy-3-(trifluoromethyl)phenyl]-3,3-dimethylurea

Structural Information

Molecular Formula
C10H11F3N2O2
SMILES
CN(C)C(=O)NC1=CC(=C(C=C1)O)C(F)(F)F
InChI
InChI=1S/C10H11F3N2O2/c1-15(2)9(17)14-6-3-4-8(16)7(5-6)10(11,12)13/h3-5,16H,1-2H3,(H,14,17)
InChIKey
DTGUFTPPQXTCDU-UHFFFAOYSA-N
Compound name
3-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,1-dimethylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

248.07726 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.08454 150.0
[M+Na]+ 271.06648 157.6
[M-H]- 247.06998 150.3
[M+NH4]+ 266.11108 167.0
[M+K]+ 287.04042 156.0
[M+H-H2O]+ 231.07452 141.4
[M+HCOO]- 293.07546 170.2
[M+CH3COO]- 307.09111 198.1
[M+Na-2H]- 269.05193 153.3
[M]+ 248.07671 146.1
[M]- 248.07781 146.1
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