CID 1991655

431069-50-0

Structural Information

Molecular Formula
C18H15F3N2O2
SMILES
CC1=CC=CC=C1C2=C(NN=C2C3=C(C(=C(C=C3)O)C)O)C(F)(F)F
InChI
InChI=1S/C18H15F3N2O2/c1-9-5-3-4-6-11(9)14-15(22-23-17(14)18(19,20)21)12-7-8-13(24)10(2)16(12)25/h3-8,24-25H,1-2H3,(H,22,23)
InChIKey
FHSYJXOWJGGOOK-UHFFFAOYSA-N
Compound name
2-methyl-4-[4-(2-methylphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.10855 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.115826 179.3
[M+Na]+ 371.097768 189.9
[M-H]- 347.101274 180.4
[M+NH4]+ 366.142373 190.2
[M+K]+ 387.071708 182.1
[M+H-H2O]+ 331.105810 168.9
[M+HCOO]- 393.106751 192.7
[M+CH3COO]- 407.122401 207.0
[M+Na-2H]- 369.083216 178.4
[M]+ 348.10800142 175.0
[M]- 348.10909858 175.0
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.