CID 16076061

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

Structural Information

Molecular Formula
C32H26N4O3
SMILES
COC1=CC=C(C=C1)NCC2=CC=C(C=C2)C3=NN4C(C3)C5=CC=CC=C5OC4C(=O)C6=CC=C(C=C6)C#N
InChI
InChI=1S/C32H26N4O3/c1-38-26-16-14-25(15-17-26)34-20-22-8-10-23(11-9-22)28-18-29-27-4-2-3-5-30(27)39-32(36(29)35-28)31(37)24-12-6-21(19-33)7-13-24/h2-17,29,32,34H,18,20H2,1H3
InChIKey
UOMYGBQEYHAGSB-UHFFFAOYSA-N
Compound name
4-[2-[4-[(4-methoxyanilino)methyl]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

514.2005 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.20778 229.0
[M+Na]+ 537.18972 237.2
[M-H]- 513.19322 236.1
[M+NH4]+ 532.23432 231.7
[M+K]+ 553.16366 225.7
[M+H-H2O]+ 497.19776 209.2
[M+HCOO]- 559.19870 239.5
[M+CH3COO]- 573.21435 233.1
[M+Na-2H]- 535.17517 227.1
[M]+ 514.19995 223.5
[M]- 514.20105 223.5
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.