CID 295656

(pyridin-3-yl)methyl acetate

Structural Information

Molecular Formula
C8H9NO2
SMILES
CC(=O)OCC1=CN=CC=C1
InChI
InChI=1S/C8H9NO2/c1-7(10)11-6-8-3-2-4-9-5-8/h2-5H,6H2,1H3
InChIKey
FPXVLCLVAIUGPW-UHFFFAOYSA-N
Compound name
pyridin-3-ylmethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

79
Patents

151.06332 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.07060 129.2
[M+Na]+ 174.05254 137.1
[M-H]- 150.05604 131.5
[M+NH4]+ 169.09714 149.0
[M+K]+ 190.02648 136.3
[M+H-H2O]+ 134.06058 122.7
[M+HCOO]- 196.06152 152.5
[M+CH3COO]- 210.07717 174.2
[M+Na-2H]- 172.03799 136.8
[M]+ 151.06277 130.7
[M]- 151.06387 130.7
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