CID 14238363

121103-97-7

Structural Information

Molecular Formula
C9H6F7NO
SMILES
CC(=O)C1=CNC=C1C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C9H6F7NO/c1-4(18)5-2-17-3-6(5)7(10,11)8(12,13)9(14,15)16/h2-3,17H,1H3
InChIKey
BWOZUJHCNZSSLZ-UHFFFAOYSA-N
Compound name
1-[4-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrrol-3-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

277.03375 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.041026 149.9
[M+Na]+ 300.022968 159.2
[M-H]- 276.026474 142.6
[M+NH4]+ 295.067573 165.4
[M+K]+ 315.996908 155.4
[M+H-H2O]+ 260.031010 139.5
[M+HCOO]- 322.031951 159.4
[M+CH3COO]- 336.047601 195.1
[M+Na-2H]- 298.008416 152.1
[M]+ 277.03320142 138.9
[M]- 277.03429858 138.9
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.