CID 1385882

155272-58-5

Structural Information

Molecular Formula
C17H16NO3
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)OCC[N+]3=CC=CC=C3
InChI
InChI=1S/C17H16NO3/c1-13-11-17(19)21-16-12-14(5-6-15(13)16)20-10-9-18-7-3-2-4-8-18/h2-8,11-12H,9-10H2,1H3/q+1
InChIKey
VKXUXOKWBGURDP-UHFFFAOYSA-N
Compound name
4-methyl-7-(2-pyridin-1-ium-1-ylethoxy)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.113 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.12028 166.6
[M+Na]+ 305.10222 175.9
[M-H]- 281.10572 174.2
[M+NH4]+ 300.14682 180.5
[M+K]+ 321.07616 167.1
[M+H-H2O]+ 265.11026 160.0
[M+HCOO]- 327.11120 187.7
[M+CH3COO]- 341.12685 193.6
[M+Na-2H]- 303.08767 176.7
[M]+ 282.11245 169.9
[M]- 282.11355 169.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.