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]+ 349.11583 178.9
[M+Na]+ 371.09777 188.6
[M-H]- 347.10127 179.5
[M+NH4]+ 366.14237 189.4
[M+K]+ 387.07171 180.7
[M+H-H2O]+ 331.10581 168.1
[M+HCOO]- 393.10675 192.3
[M+CH3COO]- 407.12240 205.7
[M+Na-2H]- 369.08322 178.7
[M]+ 348.10800 174.2
[M]- 348.10910 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