CID 69324898

Tert-butyl 3-fluoro-2-nitrobenzoate

Structural Information

Molecular Formula
C11H12FNO4
SMILES
CC(C)(C)OC(=O)C1=C(C(=CC=C1)F)[N+](=O)[O-]
InChI
InChI=1S/C11H12FNO4/c1-11(2,3)17-10(14)7-5-4-6-8(12)9(7)13(15)16/h4-6H,1-3H3
InChIKey
YXLXGCYIBOWNPZ-UHFFFAOYSA-N
Compound name
tert-butyl 3-fluoro-2-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

241.07504 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.082316 148.6
[M+Na]+ 264.064258 156.4
[M-H]- 240.067764 151.6
[M+NH4]+ 259.108863 165.8
[M+K]+ 280.038198 151.3
[M+H-H2O]+ 224.072300 147.0
[M+HCOO]- 286.073241 170.9
[M+CH3COO]- 300.088891 186.3
[M+Na-2H]- 262.049706 155.0
[M]+ 241.07449142 148.6
[M]- 241.07558858 148.6
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.