CID 3063434

Chromone-2-carboxylic acid, 7-methoxy-8-(4-methylpiperazin-1-ylmethyl)-, methyl ester, hydrochloride

Structural Information

Molecular Formula
C18H22N2O5
SMILES
CN1CCN(CC1)CC2=C(C=CC3=C2OC(=CC3=O)C(=O)OC)OC
InChI
InChI=1S/C18H22N2O5/c1-19-6-8-20(9-7-19)11-13-15(23-2)5-4-12-14(21)10-16(18(22)24-3)25-17(12)13/h4-5,10H,6-9,11H2,1-3H3
InChIKey
FKWGGDRLLAEUTD-UHFFFAOYSA-N
Compound name
methyl 7-methoxy-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

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.16014 181.0
[M+Na]+ 369.14208 188.6
[M-H]- 345.14558 186.4
[M+NH4]+ 364.18668 191.2
[M+K]+ 385.11602 186.8
[M+H-H2O]+ 329.15012 171.0
[M+HCOO]- 391.15106 196.0
[M+CH3COO]- 405.16671 213.6
[M+Na-2H]- 367.12753 183.1
[M]+ 346.15231 184.5
[M]- 346.15341 184.5
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.