CID 5342577

8-(dimethylaminomethyl)-7-hydroxyisoflavone hydrochloride

Structural Information

Molecular Formula
C18H17NO3
SMILES
CN(C)CC1=C(C=CC2=C1OC=C(C2=O)C3=CC=CC=C3)O
InChI
InChI=1S/C18H17NO3/c1-19(2)10-14-16(20)9-8-13-17(21)15(11-22-18(13)14)12-6-4-3-5-7-12/h3-9,11,20H,10H2,1-2H3
InChIKey
GAOPHGBTHDAMKI-UHFFFAOYSA-N
Compound name
8-[(dimethylamino)methyl]-7-hydroxy-3-phenylchromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

295.12085 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.128126 167.6
[M+Na]+ 318.110068 176.6
[M-H]- 294.113574 176.7
[M+NH4]+ 313.154673 182.6
[M+K]+ 334.084008 174.0
[M+H-H2O]+ 278.118110 159.2
[M+HCOO]- 340.119051 190.2
[M+CH3COO]- 354.134701 207.9
[M+Na-2H]- 316.095516 173.7
[M]+ 295.12030142 171.2
[M]- 295.12139858 171.2
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