CID 194391

Pipermethystine

Structural Information

Molecular Formula
C16H17NO4
SMILES
CC(=O)OC1CN(C(=O)C=C1)C(=O)CCC2=CC=CC=C2
InChI
InChI=1S/C16H17NO4/c1-12(18)21-14-8-10-16(20)17(11-14)15(19)9-7-13-5-3-2-4-6-13/h2-6,8,10,14H,7,9,11H2,1H3
InChIKey
JLNNQCUATONMIT-UHFFFAOYSA-N
Compound name
[6-oxo-1-(3-phenylpropanoyl)-2,3-dihydropyridin-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

40
Patents

287.11575 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.12303 165.8
[M+Na]+ 310.10497 177.6
[M+NH4]+ 305.14957 171.8
[M+K]+ 326.07891 172.0
[M-H]- 286.10847 167.6
[M+Na-2H]- 308.09042 171.6
[M]+ 287.11520 167.7
[M]- 287.11630 167.7
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