CID 118224658

Bet-in-4

Structural Information

Molecular Formula
C22H21N3O3
SMILES
CC1=CC2=CC(=C(C=C2N(C1=O)CC3=CC=CC=N3)OC)C4=C(ON=C4C)C
InChI
InChI=1S/C22H21N3O3/c1-13-9-16-10-18(21-14(2)24-28-15(21)3)20(27-4)11-19(16)25(22(13)26)12-17-7-5-6-8-23-17/h5-11H,12H2,1-4H3
InChIKey
YVGWSVHZXWFLIT-UHFFFAOYSA-N
Compound name
6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-3-methyl-1-(pyridin-2-ylmethyl)quinolin-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

518
Patents

375.1583 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.16558 191.3
[M+Na]+ 398.14752 210.3
[M+NH4]+ 393.19212 198.2
[M+K]+ 414.12146 203.7
[M-H]- 374.15102 198.1
[M+Na-2H]- 396.13297 200.1
[M]+ 375.15775 196.3
[M]- 375.15885 196.3
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