CID 135454136

N-[3,5-bis(trifluoromethyl)phenyl]-n'-[4-hydroxy-6-(trifluoromethyl)-2-pyrimidinyl]guanidine

Structural Information

Molecular Formula
C14H8F9N5O
SMILES
C1=C(C=C(C=C1C(F)(F)F)N/C(=N/C2=NC(=CC(=O)N2)C(F)(F)F)/N)C(F)(F)F
InChI
InChI=1S/C14H8F9N5O/c15-12(16,17)5-1-6(13(18,19)20)3-7(2-5)25-10(24)28-11-26-8(14(21,22)23)4-9(29)27-11/h1-4H,(H4,24,25,26,27,28,29)
InChIKey
ZXDAKBNIYIBFPN-UHFFFAOYSA-N
Compound name
1-[3,5-bis(trifluoromethyl)phenyl]-2-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.0585 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.06578 190.2
[M+Na]+ 456.04772 200.2
[M-H]- 432.05122 183.9
[M+NH4]+ 451.09232 196.3
[M+K]+ 472.02166 193.0
[M+H-H2O]+ 416.05576 174.4
[M+HCOO]- 478.05670 199.2
[M+CH3COO]- 492.07235 230.8
[M+Na-2H]- 454.03317 192.1
[M]+ 433.05795 175.3
[M]- 433.05905 175.3
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

No patent data available for this compound.