CID 167718861

Tert-butyl 2-ethynyl-5-fluoropyridine-4-carboxylate

Structural Information

Molecular Formula
C12H12FNO2
SMILES
CC(C)(C)OC(=O)C1=C(C=NC(=C1)C#C)F
InChI
InChI=1S/C12H12FNO2/c1-5-8-6-9(10(13)7-14-8)11(15)16-12(2,3)4/h1,6-7H,2-4H3
InChIKey
AHXNHIWFQDRSOM-UHFFFAOYSA-N
Compound name
tert-butyl 2-ethynyl-5-fluoropyridine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.0852 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.09248 147.3
[M+Na]+ 244.07442 157.8
[M-H]- 220.07792 147.2
[M+NH4]+ 239.11902 162.7
[M+K]+ 260.04836 154.7
[M+H-H2O]+ 204.08246 134.3
[M+HCOO]- 266.08340 161.2
[M+CH3COO]- 280.09905 196.6
[M+Na-2H]- 242.05987 150.5
[M]+ 221.08465 142.9
[M]- 221.08575 142.9
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.