CID 163772

N-(2-bromo-4-nitrophenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexanecarboxamide

Structural Information

Molecular Formula
C13H4BrF11N2O3
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])Br)NC(=O)C2(C(C(C(C(C2(F)F)(F)F)(F)F)(F)F)(F)F)F
InChI
InChI=1S/C13H4BrF11N2O3/c14-5-3-4(27(29)30)1-2-6(5)26-7(28)8(15)9(16,17)11(20,21)13(24,25)12(22,23)10(8,18)19/h1-3H,(H,26,28)
InChIKey
SAYBNFCGPRCAGY-UHFFFAOYSA-N
Compound name
N-(2-bromo-4-nitrophenyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

523.923 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.93028 185.3
[M+Na]+ 546.91222 184.3
[M+NH4]+ 541.95682 185.6
[M+K]+ 562.88616 182.0
[M-H]- 522.91572 181.2
[M+Na-2H]- 544.89767 184.8
[M]+ 523.92245 183.7
[M]- 523.92355 183.7
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