CID 165632444

3,3-difluoro-3-(3-nitrophenyl)propanoic acid

Structural Information

Molecular Formula
C9H7F2NO4
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(CC(=O)O)(F)F
InChI
InChI=1S/C9H7F2NO4/c10-9(11,5-8(13)14)6-2-1-3-7(4-6)12(15)16/h1-4H,5H2,(H,13,14)
InChIKey
LGYROUXMIJTTJA-UHFFFAOYSA-N
Compound name
3,3-difluoro-3-(3-nitrophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.03432 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.04160 141.8
[M+Na]+ 254.02354 148.9
[M-H]- 230.02704 141.8
[M+NH4]+ 249.06814 158.1
[M+K]+ 269.99748 142.8
[M+H-H2O]+ 214.03158 139.4
[M+HCOO]- 276.03252 162.1
[M+CH3COO]- 290.04817 180.4
[M+Na-2H]- 252.00899 148.8
[M]+ 231.03377 137.8
[M]- 231.03487 137.8
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.