CID 10470855

164792-01-2

Structural Information

Molecular Formula
C12H9F7N2
SMILES
C1=CNC(=C1)C(C2=CC=CN2)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H9F7N2/c13-10(14,11(15,16)12(17,18)19)9(7-3-1-5-20-7)8-4-2-6-21-8/h1-6,9,20-21H
InChIKey
WUSAKTXDNLIMLJ-UHFFFAOYSA-N
Compound name
2-[2,2,3,3,4,4,4-heptafluoro-1-(1H-pyrrol-2-yl)butyl]-1H-pyrrole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

15
Patents

314.0654 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.07268 158.3
[M+Na]+ 337.05462 166.8
[M-H]- 313.05812 151.9
[M+NH4]+ 332.09922 171.8
[M+K]+ 353.02856 161.1
[M+H-H2O]+ 297.06266 146.4
[M+HCOO]- 359.06360 167.4
[M+CH3COO]- 373.07925 197.5
[M+Na-2H]- 335.04007 160.2
[M]+ 314.06485 146.6
[M]- 314.06595 146.6
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

patents stripe