CID 117569

Allyl nicotinate

Structural Information

Molecular Formula
C9H9NO2
SMILES
C=CCOC(=O)C1=CN=CC=C1
InChI
InChI=1S/C9H9NO2/c1-2-6-12-9(11)8-4-3-5-10-7-8/h2-5,7H,1,6H2
InChIKey
SJUZMXLTUGZSSQ-UHFFFAOYSA-N
Compound name
prop-2-enyl pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

428
Patents

163.06332 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.070596 132.5
[M+Na]+ 186.052538 140.3
[M-H]- 162.056044 134.7
[M+NH4]+ 181.097143 151.7
[M+K]+ 202.026478 138.6
[M+H-H2O]+ 146.060580 125.9
[M+HCOO]- 208.061521 155.7
[M+CH3COO]- 222.077171 176.4
[M+Na-2H]- 184.037986 139.6
[M]+ 163.06277142 133.7
[M]- 163.06386858 133.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe