CID 5361802

8-(diethylaminomethyl)-7-hydroxyisoflavone hydrochloride

Structural Information

Molecular Formula
C20H21NO3
SMILES
CCN(CC)CC1=C(C=CC2=C1OC=C(C2=O)C3=CC=CC=C3)O
InChI
InChI=1S/C20H21NO3/c1-3-21(4-2)12-16-18(22)11-10-15-19(23)17(13-24-20(15)16)14-8-6-5-7-9-14/h5-11,13,22H,3-4,12H2,1-2H3
InChIKey
RNASOVWSZYOPDG-UHFFFAOYSA-N
Compound name
8-(diethylaminomethyl)-7-hydroxy-3-phenylchromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

323.15213 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.15941 177.1
[M+Na]+ 346.14135 185.1
[M-H]- 322.14485 185.7
[M+NH4]+ 341.18595 190.9
[M+K]+ 362.11529 182.1
[M+H-H2O]+ 306.14939 168.3
[M+HCOO]- 368.15033 198.9
[M+CH3COO]- 382.16598 213.8
[M+Na-2H]- 344.12680 182.0
[M]+ 323.15158 181.4
[M]- 323.15268 181.4
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