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

2
Patents

320.1372 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.14448 174.5
[M+Na]+ 343.12642 181.6
[M-H]- 319.12992 176.0
[M+NH4]+ 338.17102 183.8
[M+K]+ 359.10036 177.8
[M+H-H2O]+ 303.13446 165.5
[M+HCOO]- 365.13540 186.4
[M+CH3COO]- 379.15105 201.5
[M+Na-2H]- 341.11187 177.5
[M]+ 320.13665 173.4
[M]- 320.13775 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