CID 9887258

Chembl93039

Structural Information

Molecular Formula
C22H24N2O3
SMILES
CCCC(=O)C1=CN=C2C(=C1NC3=CC=CC=C3C)C=CC=C2OCCO
InChI
InChI=1S/C22H24N2O3/c1-3-7-19(26)17-14-23-22-16(9-6-11-20(22)27-13-12-25)21(17)24-18-10-5-4-8-15(18)2/h4-6,8-11,14,25H,3,7,12-13H2,1-2H3,(H,23,24)
InChIKey
BMCBJKLELCZGBF-UHFFFAOYSA-N
Compound name
1-[8-(2-hydroxyethoxy)-4-(2-methylanilino)quinolin-3-yl]butan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

169
Patents

364.17868 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.18596 189.0
[M+Na]+ 387.16790 195.2
[M-H]- 363.17140 193.6
[M+NH4]+ 382.21250 200.0
[M+K]+ 403.14184 189.8
[M+H-H2O]+ 347.17594 179.1
[M+HCOO]- 409.17688 208.1
[M+CH3COO]- 423.19253 219.8
[M+Na-2H]- 385.15335 192.0
[M]+ 364.17813 191.8
[M]- 364.17923 191.8
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