CID 5272781

Schembl9803994

Structural Information

Molecular Formula
C23H27N3O3
SMILES
CC1=CC(=NN1CCCCCCON2C(=O)COC3=C2C=CC4=CC=CC=C43)C
InChI
InChI=1S/C23H27N3O3/c1-17-15-18(2)25(24-17)13-7-3-4-8-14-29-26-21-12-11-19-9-5-6-10-20(19)23(21)28-16-22(26)27/h5-6,9-12,15H,3-4,7-8,13-14,16H2,1-2H3
InChIKey
HVWSBRBAUKILEX-UHFFFAOYSA-N
Compound name
4-[6-(3,5-dimethylpyrazol-1-yl)hexoxy]benzo[h][1,4]benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

393.20523 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.21251 199.1
[M+Na]+ 416.19445 207.7
[M-H]- 392.19795 204.0
[M+NH4]+ 411.23905 208.9
[M+K]+ 432.16839 202.3
[M+H-H2O]+ 376.20249 187.9
[M+HCOO]- 438.20343 214.6
[M+CH3COO]- 452.21908 208.0
[M+Na-2H]- 414.17990 200.6
[M]+ 393.20468 205.2
[M]- 393.20578 205.2
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

patents stripe