CID 71442088

3-nitrophenyl heptafluorobutanoate

Structural Information

Molecular Formula
C10H4F7NO4
SMILES
C1=CC(=CC(=C1)OC(=O)C(C(C(F)(F)F)(F)F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C10H4F7NO4/c11-8(12,9(13,14)10(15,16)17)7(19)22-6-3-1-2-5(4-6)18(20)21/h1-4H
InChIKey
AVFHBJSMSJZVFE-UHFFFAOYSA-N
Compound name
(3-nitrophenyl) 2,2,3,3,4,4,4-heptafluorobutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

335.00287 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.010146 156.8
[M+Na]+ 357.992088 165.2
[M-H]- 333.995594 152.2
[M+NH4]+ 353.036693 169.4
[M+K]+ 373.966028 158.8
[M+H-H2O]+ 318.000130 150.5
[M+HCOO]- 380.001071 169.8
[M+CH3COO]- 394.016721 200.0
[M+Na-2H]- 355.977536 163.9
[M]+ 335.00232142 147.3
[M]- 335.00341858 147.3
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

No patent data available for this compound.