CID 54684771

Hydroxycoumarin deriv. 24

Structural Information

Molecular Formula
C18H17NO4
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)O2)CCCOC3=CC=CC(=C3)N)O
InChI
InChI=1S/C18H17NO4/c19-12-5-3-6-13(11-12)22-10-4-8-15-17(20)14-7-1-2-9-16(14)23-18(15)21/h1-3,5-7,9,11,20H,4,8,10,19H2
InChIKey
BIQCBRJGTZBZIP-UHFFFAOYSA-N
Compound name
3-[3-(3-aminophenoxy)propyl]-4-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

311.11575 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.12303 171.1
[M+Na]+ 334.10497 179.8
[M-H]- 310.10847 178.2
[M+NH4]+ 329.14957 184.4
[M+K]+ 350.07891 176.1
[M+H-H2O]+ 294.11301 162.6
[M+HCOO]- 356.11395 192.7
[M+CH3COO]- 370.12960 206.3
[M+Na-2H]- 332.09042 177.0
[M]+ 311.11520 174.0
[M]- 311.11630 174.0
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.