CID 478241

3824-74-6

Structural Information

Molecular Formula
C17H8F12N2O
SMILES
C1=C(C=C(C=C1C(F)(F)F)NC(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C17H8F12N2O/c18-14(19,20)7-1-8(15(21,22)23)4-11(3-7)30-13(32)31-12-5-9(16(24,25)26)2-10(6-12)17(27,28)29/h1-6H,(H2,30,31,32)
InChIKey
YGCOMBKZFUMALE-UHFFFAOYSA-N
Compound name
1,3-bis[3,5-bis(trifluoromethyl)phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

46
Patents

484.0445 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.05178 200.9
[M+Na]+ 507.03372 210.9
[M-H]- 483.03722 193.8
[M+NH4]+ 502.07832 208.0
[M+K]+ 523.00766 204.0
[M+H-H2O]+ 467.04176 184.3
[M+HCOO]- 529.04270 206.1
[M+CH3COO]- 543.05835 238.4
[M+Na-2H]- 505.01917 200.4
[M]+ 484.04395 183.4
[M]- 484.04505 183.4
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