CID 2736341

82633-52-1

Structural Information

Molecular Formula
C12H6BrF7N2
SMILES
C1=CC=C(C=C1)C2=NNC(=C2Br)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H6BrF7N2/c13-7-8(6-4-2-1-3-5-6)21-22-9(7)10(14,15)11(16,17)12(18,19)20/h1-5H,(H,21,22)
InChIKey
CACZUFHSOSHVMU-UHFFFAOYSA-N
Compound name
4-bromo-5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

389.96027 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.96755 182.5
[M+Na]+ 412.94949 195.6
[M-H]- 388.95299 180.4
[M+NH4]+ 407.99409 196.3
[M+K]+ 428.92343 181.3
[M+H-H2O]+ 372.95753 176.6
[M+HCOO]- 434.95847 190.1
[M+CH3COO]- 448.97412 209.8
[M+Na-2H]- 410.93494 185.5
[M]+ 389.95972 190.2
[M]- 389.96082 190.2
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.