CID 939600

394237-55-9

Structural Information

Molecular Formula
C16H11F3N2O2
SMILES
C1=CC=C(C=C1)C2=C(NN=C2C3=C(C=C(C=C3)O)O)C(F)(F)F
InChI
InChI=1S/C16H11F3N2O2/c17-16(18,19)15-13(9-4-2-1-3-5-9)14(20-21-15)11-7-6-10(22)8-12(11)23/h1-8,22-23H,(H,20,21)
InChIKey
YNCLRQFKIQTLSJ-UHFFFAOYSA-N
Compound name
4-[4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

4
Patents

320.07727 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.084546 169.3
[M+Na]+ 343.066488 179.1
[M-H]- 319.069994 170.0
[M+NH4]+ 338.111093 180.8
[M+K]+ 359.040428 171.6
[M+H-H2O]+ 303.074530 158.7
[M+HCOO]- 365.075471 183.5
[M+CH3COO]- 379.091121 198.5
[M+Na-2H]- 341.051936 171.0
[M]+ 320.07672142 163.6
[M]- 320.07781858 163.6
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