CID 2735984

231301-26-1

Structural Information

Molecular Formula
C17H6F16N2O
SMILES
C1=CC=C(C=C1)C(=O)N2C(=CC(=N2)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(F)(F)F
InChI
InChI=1S/C17H6F16N2O/c18-11(19,13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)33)8-6-9(12(20,21)22)35(34-8)10(36)7-4-2-1-3-5-7/h1-6H
InChIKey
MTOQTIXWJHGJIQ-UHFFFAOYSA-N
Compound name
phenyl-[3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-5-(trifluoromethyl)pyrazol-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

558.02246 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.02974 211.8
[M+Na]+ 581.01168 221.9
[M-H]- 557.01518 199.8
[M+NH4]+ 576.05628 215.1
[M+K]+ 596.98562 215.8
[M+H-H2O]+ 541.01972 193.9
[M+HCOO]- 603.02066 205.5
[M+CH3COO]- 617.03631 244.5
[M+Na-2H]- 578.99713 212.2
[M]+ 558.02191 189.5
[M]- 558.02301 189.5
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.