CID 3525396

5-butoxy-2-[1-methyl-4-phenoxy-5-(trifluoromethyl)-1h-pyrazol-3-yl]phenol

Structural Information

Molecular Formula
C21H21F3N2O3
SMILES
CCCCOC1=CC(=C(C=C1)C2=NN(C(=C2OC3=CC=CC=C3)C(F)(F)F)C)O
InChI
InChI=1S/C21H21F3N2O3/c1-3-4-12-28-15-10-11-16(17(27)13-15)18-19(29-14-8-6-5-7-9-14)20(21(22,23)24)26(2)25-18/h5-11,13,27H,3-4,12H2,1-2H3
InChIKey
OCEOTEGJXBINEX-UHFFFAOYSA-N
Compound name
5-butoxy-2-[1-methyl-4-phenoxy-5-(trifluoromethyl)pyrazol-3-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.15042 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.15770 195.4
[M+Na]+ 429.13964 204.4
[M-H]- 405.14314 198.2
[M+NH4]+ 424.18424 204.8
[M+K]+ 445.11358 198.2
[M+H-H2O]+ 389.14768 183.1
[M+HCOO]- 451.14862 210.9
[M+CH3COO]- 465.16427 221.1
[M+Na-2H]- 427.12509 194.6
[M]+ 406.14987 196.6
[M]- 406.15097 196.6
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.