CID 58057844

Tert-butyl 4-amino-2,5-difluorobenzoate

Structural Information

Molecular Formula
C11H13F2NO2
SMILES
CC(C)(C)OC(=O)C1=CC(=C(C=C1F)N)F
InChI
InChI=1S/C11H13F2NO2/c1-11(2,3)16-10(15)6-4-8(13)9(14)5-7(6)12/h4-5H,14H2,1-3H3
InChIKey
MCXYHHPZONPIQY-UHFFFAOYSA-N
Compound name
tert-butyl 4-amino-2,5-difluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

229.09143 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.098706 147.6
[M+Na]+ 252.080648 156.7
[M-H]- 228.084154 149.0
[M+NH4]+ 247.125253 165.9
[M+K]+ 268.054588 154.5
[M+H-H2O]+ 212.088690 140.5
[M+HCOO]- 274.089631 167.8
[M+CH3COO]- 288.105281 193.6
[M+Na-2H]- 250.066096 150.2
[M]+ 229.09088142 146.1
[M]- 229.09197858 146.1
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