CID 2782560

3-(nonafluorobutyl)-5-phenyl-1h-pyrazole

Structural Information

Molecular Formula
C13H7F9N2
SMILES
C1=CC=C(C=C1)C2=NNC(=C2)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C13H7F9N2/c14-10(15,11(16,17)12(18,19)13(20,21)22)9-6-8(23-24-9)7-4-2-1-3-5-7/h1-6H,(H,23,24)
InChIKey
SVXMNQVFCJCBTQ-UHFFFAOYSA-N
Compound name
5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-3-phenyl-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

362.04654 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.05382 171.1
[M+Na]+ 385.03576 180.6
[M-H]- 361.03926 163.4
[M+NH4]+ 380.08036 181.6
[M+K]+ 401.00970 174.1
[M+H-H2O]+ 345.04380 157.0
[M+HCOO]- 407.04474 176.2
[M+CH3COO]- 421.06039 209.6
[M+Na-2H]- 383.02121 174.3
[M]+ 362.04599 156.8
[M]- 362.04709 156.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.