CID 10444351

Tert-butyl 3-fluoro-4-nitrobenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

170
Patents

241.07504 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.08232 148.6
[M+Na]+ 264.06426 156.4
[M-H]- 240.06776 151.6
[M+NH4]+ 259.10886 165.8
[M+K]+ 280.03820 151.3
[M+H-H2O]+ 224.07230 147.0
[M+HCOO]- 286.07324 170.9
[M+CH3COO]- 300.08889 186.3
[M+Na-2H]- 262.04971 155.0
[M]+ 241.07449 148.6
[M]- 241.07559 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

patents stripe