CID 2876596

Mls000715345

Structural Information

Molecular Formula
C21H22N2O3
SMILES
CCCC(=O)NC(C1=C(C2=C(C=CC=N2)C=C1)O)C3=CC=CC=C3OC
InChI
InChI=1S/C21H22N2O3/c1-3-7-18(24)23-20(15-9-4-5-10-17(15)26-2)16-12-11-14-8-6-13-22-19(14)21(16)25/h4-6,8-13,20,25H,3,7H2,1-2H3,(H,23,24)
InChIKey
UQCPLKYCEZJXES-UHFFFAOYSA-N
Compound name
N-[(8-hydroxyquinolin-7-yl)-(2-methoxyphenyl)methyl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

1
Patents

350.16306 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.17034 184.3
[M+Na]+ 373.15228 189.9
[M-H]- 349.15578 188.9
[M+NH4]+ 368.19688 195.7
[M+K]+ 389.12622 185.2
[M+H-H2O]+ 333.16032 174.7
[M+HCOO]- 395.16126 202.9
[M+CH3COO]- 409.17691 215.8
[M+Na-2H]- 371.13773 187.5
[M]+ 350.16251 185.8
[M]- 350.16361 185.8
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