CID 3081087

Skf-96067

Structural Information

Molecular Formula
C21H22N2O2
SMILES
CCCC(=O)C1=CN=C2C(=C1NC3=CC=CC=C3C)C=CC=C2OC
InChI
InChI=1S/C21H22N2O2/c1-4-8-18(24)16-13-22-21-15(10-7-12-19(21)25-3)20(16)23-17-11-6-5-9-14(17)2/h5-7,9-13H,4,8H2,1-3H3,(H,22,23)
InChIKey
MAVJDLHBPIXVJL-UHFFFAOYSA-N
Compound name
1-[8-methoxy-4-(2-methylanilino)quinolin-3-yl]butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

341
Patents

334.16812 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.17540 181.6
[M+Na]+ 357.15734 189.0
[M-H]- 333.16084 187.8
[M+NH4]+ 352.20194 194.7
[M+K]+ 373.13128 183.7
[M+H-H2O]+ 317.16538 171.8
[M+HCOO]- 379.16632 202.4
[M+CH3COO]- 393.18197 217.0
[M+Na-2H]- 355.14279 185.4
[M]+ 334.16757 184.5
[M]- 334.16867 184.5
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