CID 2272701

3-(nonafluorobutyl)-1-phenyl-1h-pyrazol-5-ol

Structural Information

Molecular Formula
C13H7F9N2O
SMILES
C1=CC=C(C=C1)N2C(=O)C=C(N2)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C13H7F9N2O/c14-10(15,11(16,17)12(18,19)13(20,21)22)8-6-9(25)24(23-8)7-4-2-1-3-5-7/h1-6,23H
InChIKey
JXLHQLSGGWJTPW-UHFFFAOYSA-N
Compound name
5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.04147 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.04875 174.1
[M+Na]+ 401.03069 184.5
[M-H]- 377.03419 166.7
[M+NH4]+ 396.07529 184.1
[M+K]+ 417.00463 178.1
[M+H-H2O]+ 361.03873 160.2
[M+HCOO]- 423.03967 179.5
[M+CH3COO]- 437.05532 211.9
[M+Na-2H]- 399.01614 176.8
[M]+ 378.04092 160.8
[M]- 378.04202 160.8
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.