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

literature stripe

Patent stripe

patents stripe