CID 5362232

Coumarin, 6,7-dihydroxy-8-((4-(2-hydroxyethyl)-1-piperazinyl)methyl)-, dihydrochloride

Structural Information

Molecular Formula
C16H20N2O5
SMILES
C1CN(CCN1CCO)CC2=C3C(=CC(=C2O)O)C=CC(=O)O3
InChI
InChI=1S/C16H20N2O5/c19-8-7-17-3-5-18(6-4-17)10-12-15(22)13(20)9-11-1-2-14(21)23-16(11)12/h1-2,9,19-20,22H,3-8,10H2
InChIKey
AUGFWRHZMRIXJP-UHFFFAOYSA-N
Compound name
6,7-dihydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

320.1372 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.144476 174.5
[M+Na]+ 343.126418 181.6
[M-H]- 319.129924 176.0
[M+NH4]+ 338.171023 183.8
[M+K]+ 359.100358 177.8
[M+H-H2O]+ 303.134460 165.5
[M+HCOO]- 365.135401 186.4
[M+CH3COO]- 379.151051 201.5
[M+Na-2H]- 341.111866 177.5
[M]+ 320.13665142 173.4
[M]- 320.13774858 173.4
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

patents stripe