CID 16076067

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

Structural Information

Molecular Formula
C35H32N4O2
SMILES
C1C2C3=CC=CC=C3OC(N2N=C1C4=CC=C(C=C4)CCCCNCC5=CC=CC=C5)C(=O)C6=CC=C(C=C6)C#N
InChI
InChI=1S/C35H32N4O2/c36-23-26-15-19-29(20-16-26)34(40)35-39-32(30-11-4-5-12-33(30)41-35)22-31(38-39)28-17-13-25(14-18-28)8-6-7-21-37-24-27-9-2-1-3-10-27/h1-5,9-20,32,35,37H,6-8,21-22,24H2
InChIKey
WDWWVNNOMZUMNV-UHFFFAOYSA-N
Compound name
4-[2-[4-[4-(benzylamino)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

540.2525 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.25978 236.2
[M+Na]+ 563.24172 242.7
[M-H]- 539.24522 242.3
[M+NH4]+ 558.28632 237.8
[M+K]+ 579.21566 229.7
[M+H-H2O]+ 523.24976 215.8
[M+HCOO]- 585.25070 245.7
[M+CH3COO]- 599.26635 239.0
[M+Na-2H]- 561.22717 233.5
[M]+ 540.25195 229.8
[M]- 540.25305 229.8
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.