CID 89758491

Tert-butyl 3-(3-fluoropyridin-2-yl)-3-oxopropanoate

Structural Information

Molecular Formula
C12H14FNO3
SMILES
CC(C)(C)OC(=O)CC(=O)C1=C(C=CC=N1)F
InChI
InChI=1S/C12H14FNO3/c1-12(2,3)17-10(16)7-9(15)11-8(13)5-4-6-14-11/h4-6H,7H2,1-3H3
InChIKey
DTYQZQJXVOCVOP-UHFFFAOYSA-N
Compound name
tert-butyl 3-(3-fluoropyridin-2-yl)-3-oxopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

239.09576 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.10304 151.2
[M+Na]+ 262.08498 158.9
[M-H]- 238.08848 152.3
[M+NH4]+ 257.12958 167.6
[M+K]+ 278.05892 157.5
[M+H-H2O]+ 222.09302 143.9
[M+HCOO]- 284.09396 170.0
[M+CH3COO]- 298.10961 191.8
[M+Na-2H]- 260.07043 155.1
[M]+ 239.09521 153.0
[M]- 239.09631 153.0
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