CID 71349788

4-nitrophenyl heptafluorobutanoate

Structural Information

Molecular Formula
C10H4F7NO4
SMILES
C1=CC(=CC=C1[N+](=O)[O-])OC(=O)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C10H4F7NO4/c11-8(12,9(13,14)10(15,16)17)7(19)22-6-3-1-5(2-4-6)18(20)21/h1-4H
InChIKey
HEVDQVCIAUCJDV-UHFFFAOYSA-N
Compound name
(4-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]+ 336.01015 156.8
[M+Na]+ 357.99209 165.2
[M-H]- 333.99559 152.2
[M+NH4]+ 353.03669 169.4
[M+K]+ 373.96603 158.8
[M+H-H2O]+ 318.00013 150.5
[M+HCOO]- 380.00107 169.8
[M+CH3COO]- 394.01672 200.0
[M+Na-2H]- 355.97754 163.9
[M]+ 335.00232 147.3
[M]- 335.00342 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

literature stripe

Patent stripe

No patent data available for this compound.