CID 102407722

1051853-09-8

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
Annotation Hits

0
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 148.8
[M+Na]+ 226.08386 158.0
[M-H]- 202.08736 149.3
[M+NH4]+ 221.12846 164.5
[M+K]+ 242.05780 154.9
[M+H-H2O]+ 186.09190 136.1
[M+HCOO]- 248.09284 163.6
[M+CH3COO]- 262.10849 190.9
[M+Na-2H]- 224.06931 153.5
[M]+ 203.09409 144.6
[M]- 203.09519 144.6
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.