CID 87289

3-pyridyl acetate

Structural Information

Molecular Formula
C7H7NO2
SMILES
CC(=O)OC1=CN=CC=C1
InChI
InChI=1S/C7H7NO2/c1-6(9)10-7-3-2-4-8-5-7/h2-5H,1H3
InChIKey
QZDWODWEESGPLC-UHFFFAOYSA-N
Compound name
pyridin-3-yl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

685
Patents

137.04768 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.05496 124.4
[M+Na]+ 160.03690 132.8
[M-H]- 136.04040 127.0
[M+NH4]+ 155.08150 144.8
[M+K]+ 176.01084 132.3
[M+H-H2O]+ 120.04494 118.2
[M+HCOO]- 182.04588 148.1
[M+CH3COO]- 196.06153 171.2
[M+Na-2H]- 158.02235 132.7
[M]+ 137.04713 125.6
[M]- 137.04823 125.6
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