CID 3070247

4'-chloro-7-methoxy-3-methyl-8-(1-pyrrolidinylmethyl)flavone

Structural Information

Molecular Formula
C22H22ClNO3
SMILES
CC1=C(OC2=C(C1=O)C=CC(=C2CN3CCCC3)OC)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C22H22ClNO3/c1-14-20(25)17-9-10-19(26-2)18(13-24-11-3-4-12-24)22(17)27-21(14)15-5-7-16(23)8-6-15/h5-10H,3-4,11-13H2,1-2H3
InChIKey
QTHOHQGKFKGDKD-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-7-methoxy-3-methyl-8-(pyrrolidin-1-ylmethyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.1288 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.13608 192.7
[M+Na]+ 406.11802 202.7
[M-H]- 382.12152 202.9
[M+NH4]+ 401.16262 205.7
[M+K]+ 422.09196 196.9
[M+H-H2O]+ 366.12606 183.7
[M+HCOO]- 428.12700 206.9
[M+CH3COO]- 442.14265 203.5
[M+Na-2H]- 404.10347 192.4
[M]+ 383.12825 197.7
[M]- 383.12935 197.7
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.