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

20
Patents

229.09143 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.09871 147.6
[M+Na]+ 252.08065 156.7
[M-H]- 228.08415 149.0
[M+NH4]+ 247.12525 165.9
[M+K]+ 268.05459 154.5
[M+H-H2O]+ 212.08869 140.5
[M+HCOO]- 274.08963 167.8
[M+CH3COO]- 288.10528 193.6
[M+Na-2H]- 250.06610 150.2
[M]+ 229.09088 146.1
[M]- 229.09198 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