CID 102407722

Tert-butyl 3-(pyridin-3-yl)propiolate

Structural Information

Molecular Formula
C12H13NO2
SMILES
CC(C)(C)OC(=O)C#CC1=CN=CC=C1
InChI
InChI=1S/C12H13NO2/c1-12(2,3)15-11(14)7-6-10-5-4-8-13-9-10/h4-5,8-9H,1-3H3
InChIKey
ARPYKBRHYYRCJI-UHFFFAOYSA-N
Compound name
tert-butyl 3-pyridin-3-ylprop-2-ynoate
Related CIDs

2D Structure

compound 2d structure
1
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References

0
Patents

203.09464 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.10192 146.6
[M+Na]+ 226.08386 158.1
[M+NH4]+ 221.12846 150.2
[M+K]+ 242.05780 149.7
[M-H]- 202.08736 138.9
[M+Na-2H]- 224.06931 149.6
[M]+ 203.09409 145.2
[M]- 203.09519 145.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.