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

207
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.