CID 478255

1-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]urea

Structural Information

Molecular Formula
C14H8F9N5O
SMILES
C1=C(C=C(C=C1C(F)(F)F)NC(=O)NNC2=NC=C(C=N2)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C14H8F9N5O/c15-12(16,17)6-1-7(13(18,19)20)3-9(2-6)26-11(29)28-27-10-24-4-8(5-25-10)14(21,22)23/h1-5H,(H,24,25,27)(H2,26,28,29)
InChIKey
ZDIZOIMMASTCBP-UHFFFAOYSA-N
Compound name
1-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.0585 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.06578 189.2
[M+Na]+ 456.04772 198.0
[M-H]- 432.05122 182.9
[M+NH4]+ 451.09232 195.2
[M+K]+ 472.02166 191.7
[M+H-H2O]+ 416.05576 173.0
[M+HCOO]- 478.05670 198.7
[M+CH3COO]- 492.07235 230.8
[M+Na-2H]- 454.03317 192.9
[M]+ 433.05795 175.5
[M]- 433.05905 175.6
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

No patent data available for this compound.