CID 16076068

4-[2-[4-[4-(diethylamino)butyl]phenyl]-5,10b-dihydro-1h-pyrazolo[1,5-c][1,3]benzoxazine-5-carbonyl]benzonitrile

Structural Information

Molecular Formula
C32H34N4O2
SMILES
CCN(CC)CCCCC1=CC=C(C=C1)C2=NN3C(C2)C4=CC=CC=C4OC3C(=O)C5=CC=C(C=C5)C#N
InChI
InChI=1S/C32H34N4O2/c1-3-35(4-2)20-8-7-9-23-12-16-25(17-13-23)28-21-29-27-10-5-6-11-30(27)38-32(36(29)34-28)31(37)26-18-14-24(22-33)15-19-26/h5-6,10-19,29,32H,3-4,7-9,20-21H2,1-2H3
InChIKey
ATAICFFSBPVMFD-UHFFFAOYSA-N
Compound name
4-[2-[4-[4-(diethylamino)butyl]phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine-5-carbonyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.2682 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.27548 228.9
[M+Na]+ 529.25742 235.5
[M-H]- 505.26092 234.4
[M+NH4]+ 524.30202 233.2
[M+K]+ 545.23136 225.2
[M+H-H2O]+ 489.26546 209.6
[M+HCOO]- 551.26640 239.1
[M+CH3COO]- 565.28205 232.9
[M+Na-2H]- 527.24287 225.4
[M]+ 506.26765 225.4
[M]- 506.26875 225.4
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.