CID 163757

Pentanamide, n-(2-bromo-4-nitrophenyl)-2,3,3,4,4,5,5,5-octafluoro-2-(trifluoromethyl)-

Structural Information

Molecular Formula
C12H4BrF11N2O3
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])Br)NC(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)F
InChI
InChI=1S/C12H4BrF11N2O3/c13-5-3-4(26(28)29)1-2-6(5)25-7(27)8(14,11(19,20)21)9(15,16)10(17,18)12(22,23)24/h1-3H,(H,25,27)
InChIKey
PVNLMNJONPCAHT-UHFFFAOYSA-N
Compound name
N-(2-bromo-4-nitrophenyl)-2,3,3,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

511.92297 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.93025 200.7
[M+Na]+ 534.91219 211.4
[M-H]- 510.91569 194.7
[M+NH4]+ 529.95679 209.9
[M+K]+ 550.88613 195.0
[M+H-H2O]+ 494.92023 195.9
[M+HCOO]- 556.92117 220.6
[M+CH3COO]- 570.93682 228.1
[M+Na-2H]- 532.89764 206.1
[M]+ 511.92242 201.3
[M]- 511.92352 201.3
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