CID 414456

7460-51-7

Structural Information

Molecular Formula
C13H18NO4
SMILES
C[N+]1(CCOCC1)CC(=O)C2=CC(=C(C=C2)O)O
InChI
InChI=1S/C13H17NO4/c1-14(4-6-18-7-5-14)9-13(17)10-2-3-11(15)12(16)8-10/h2-3,8H,4-7,9H2,1H3,(H-,15,16,17)/p+1
InChIKey
MUHQPDBKDZYKFP-UHFFFAOYSA-O
Compound name
1-(3,4-dihydroxyphenyl)-2-(4-methylmorpholin-4-ium-4-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.12358 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.13086 155.9
[M+Na]+ 275.11280 161.4
[M-H]- 251.11630 159.2
[M+NH4]+ 270.15740 170.5
[M+K]+ 291.08674 154.2
[M+H-H2O]+ 235.12084 151.8
[M+HCOO]- 297.12178 170.6
[M+CH3COO]- 311.13743 180.7
[M+Na-2H]- 273.09825 162.6
[M]+ 252.12303 151.7
[M]- 252.12413 151.7
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.