CID 44818294

(e)-tert-butyl 3-(6-formylpyridin-2-yl)acrylate

Structural Information

Molecular Formula

C₁₃H₁₅NO₃

SMILES

CC(C)(C)OC(=O)/C=C/C1=NC(=CC=C1)C=O

InChI

InChI=1S/C13H15NO3/c1-13(2,3)17-12(16)8-7-10-5-4-6-11(9-15)14-10/h4-9H,1-3H3/b8-7+

InChIKey

RUGKTQNSYQYKTD-BQYQJAHWSA-N

Compound name

tert-butyl (E)-3-(6-formyl-2-pyridinyl)prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 233.1052 Da
Monoisotopic Mass: 1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	234.112476	152.3
[M+Na]+	256.094418	160.2
[M-H]-	232.097924	154.7
[M+NH4]+	251.139023	169.2
[M+K]+	272.068358	157.9
[M+H-H2O]+	216.102460	145.8
[M+HCOO]-	278.103401	173.0
[M+CH3COO]-	292.119051	189.7
[M+Na-2H]-	254.079866	157.4
[M]+	233.10465142	155.5
[M]-	233.10574858	155.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe