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]+ 349.11583 179.3
[M+Na]+ 371.09777 189.9
[M-H]- 347.10127 180.4
[M+NH4]+ 366.14237 190.2
[M+K]+ 387.07171 182.1
[M+H-H2O]+ 331.10581 168.9
[M+HCOO]- 393.10675 192.7
[M+CH3COO]- 407.12240 207.0
[M+Na-2H]- 369.08322 178.4
[M]+ 348.10800 175.0
[M]- 348.10910 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.