CID 3041240

Chromone-2-carboxylic acid, 7-hydroxy-8-(4-methylpiperazin-1-ylmethyl)-, ethyl ester, dihydrochloride

Structural Information

Molecular Formula
C18H22N2O5
SMILES
CCOC(=O)C1=CC(=O)C2=C(O1)C(=C(C=C2)O)CN3CCN(CC3)C
InChI
InChI=1S/C18H22N2O5/c1-3-24-18(23)16-10-15(22)12-4-5-14(21)13(17(12)25-16)11-20-8-6-19(2)7-9-20/h4-5,10,21H,3,6-9,11H2,1-2H3
InChIKey
MPOBWGRWOVHGEA-UHFFFAOYSA-N
Compound name
ethyl 7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-4-oxochromene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.15286 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.16014 181.5
[M+Na]+ 369.14208 188.7
[M-H]- 345.14558 185.5
[M+NH4]+ 364.18668 191.0
[M+K]+ 385.11602 186.0
[M+H-H2O]+ 329.15012 171.8
[M+HCOO]- 391.15106 195.0
[M+CH3COO]- 405.16671 211.4
[M+Na-2H]- 367.12753 183.2
[M]+ 346.15231 183.2
[M]- 346.15341 183.2
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.