CID 3050352

66223-20-9

Structural Information

Molecular Formula
C14H16NO4
SMILES
CC1CC2(CC(OC2=O)C[N+]3=CC=CC=C3)C(=O)O1
InChI
InChI=1S/C14H16NO4/c1-10-7-14(12(16)18-10)8-11(19-13(14)17)9-15-5-3-2-4-6-15/h2-6,10-11H,7-9H2,1H3/q+1
InChIKey
UIMDWEUDIXUHTF-UHFFFAOYSA-N
Compound name
8-methyl-3-(pyridin-1-ium-1-ylmethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.10794 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.11522 158.2
[M+Na]+ 285.09716 166.4
[M-H]- 261.10066 167.6
[M+NH4]+ 280.14176 176.4
[M+K]+ 301.07110 160.4
[M+H-H2O]+ 245.10520 155.2
[M+HCOO]- 307.10614 177.4
[M+CH3COO]- 321.12179 185.4
[M+Na-2H]- 283.08261 163.3
[M]+ 262.10739 157.6
[M]- 262.10849 157.6
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.