CID 16076082

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

Structural Information

Molecular Formula
C33H28N4O2
SMILES
C1C2C3=CC=CC=C3OC(N2N=C1C4=CC=C(C=C4)CCNCC5=CC=CC=C5)C(=O)C6=CC=C(C=C6)C#N
InChI
InChI=1S/C33H28N4O2/c34-21-24-12-16-27(17-13-24)32(38)33-37-30(28-8-4-5-9-31(28)39-33)20-29(36-37)26-14-10-23(11-15-26)18-19-35-22-25-6-2-1-3-7-25/h1-17,30,33,35H,18-20,22H2
InChIKey
GCILGFVYYHFCRO-UHFFFAOYSA-N
Compound name
4-[2-[4-[2-(benzylamino)ethyl]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

512.22125 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.22853 229.2
[M+Na]+ 535.21047 236.6
[M-H]- 511.21397 235.7
[M+NH4]+ 530.25507 231.8
[M+K]+ 551.18441 223.9
[M+H-H2O]+ 495.21851 209.2
[M+HCOO]- 557.21945 239.3
[M+CH3COO]- 571.23510 232.8
[M+Na-2H]- 533.19592 227.4
[M]+ 512.22070 222.3
[M]- 512.22180 222.3
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.