CID 886181

303095-12-7

Structural Information

Molecular Formula
C18H15F3N2O2
SMILES
CCC1=CC(=C(C=C1O)O)C2=NNC(=C2C3=CC=CC=C3)C(F)(F)F
InChI
InChI=1S/C18H15F3N2O2/c1-2-10-8-12(14(25)9-13(10)24)16-15(11-6-4-3-5-7-11)17(23-22-16)18(19,20)21/h3-9,24-25H,2H2,1H3,(H,22,23)
InChIKey
UMWWRGOCFBZBMK-UHFFFAOYSA-N
Compound name
4-ethyl-6-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

348.10855 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.115826 178.9
[M+Na]+ 371.097768 188.6
[M-H]- 347.101274 179.5
[M+NH4]+ 366.142373 189.4
[M+K]+ 387.071708 180.7
[M+H-H2O]+ 331.105810 168.1
[M+HCOO]- 393.106751 192.3
[M+CH3COO]- 407.122401 205.7
[M+Na-2H]- 369.083216 178.7
[M]+ 348.10800142 174.2
[M]- 348.10909858 174.2
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