CID 16077082

(4-bromophenyl)-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-5,10b-dihydro-1h-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]methanone

Structural Information

Molecular Formula
C29H27BrN4O3
SMILES
CN1CCN(CC1)C(=O)C2=CC=C(C=C2)C3=NN4C(C3)C5=CC=CC=C5OC4C(=O)C6=CC=C(C=C6)Br
InChI
InChI=1S/C29H27BrN4O3/c1-32-14-16-33(17-15-32)28(36)21-8-6-19(7-9-21)24-18-25-23-4-2-3-5-26(23)37-29(34(25)31-24)27(35)20-10-12-22(30)13-11-20/h2-13,25,29H,14-18H2,1H3
InChIKey
KKZYULRZKWCQGW-UHFFFAOYSA-N
Compound name
(4-bromophenyl)-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

558.12665 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.13393 230.3
[M+Na]+ 581.11587 236.3
[M-H]- 557.11937 240.6
[M+NH4]+ 576.16047 234.4
[M+K]+ 597.08981 225.0
[M+H-H2O]+ 541.12391 224.5
[M+HCOO]- 603.12485 235.4
[M+CH3COO]- 617.14050 236.4
[M+Na-2H]- 579.10132 226.7
[M]+ 558.12610 244.5
[M]- 558.12720 244.5
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.