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
3
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 180.6
[M+Na]+ 546.91222 196.8
[M-H]- 522.91572 178.7
[M+NH4]+ 541.95682 200.2
[M+K]+ 562.88616 181.5
[M+H-H2O]+ 506.92026 180.6
[M+HCOO]- 568.92120 189.2
[M+CH3COO]- 582.93685 231.2
[M+Na-2H]- 544.89767 185.4
[M]+ 523.92245 186.4
[M]- 523.92355 186.4
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