PubChemLite - (4-fluorophenyl)-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-5,10b-dihydro-1h-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]methanone (C29H27FN4O3)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C(=O)C2=CC=C(C=C2)C3=NN4C(C3)C5=CC=CC=C5OC4C(=O)C6=CC=C(C=C6)F

InChI

InChI=1S/C29H27FN4O3/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

ZLSAUYKTUMAZGX-UHFFFAOYSA-N

Compound name

(4-fluorophenyl)-[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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	499.21401	223.2
[M+Na]+	521.19595	227.7
[M-H]-	497.19945	230.3
[M+NH4]+	516.24055	225.1
[M+K]+	537.16989	220.7
[M+H-H2O]+	481.20399	207.9
[M+HCOO]-	543.20493	228.6
[M+CH3COO]-	557.22058	227.6
[M+Na-2H]-	519.18140	218.1
[M]+	498.20618	218.0
[M]-	498.20728	218.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.21401

223.2

[M+Na]+

521.19595

227.7

[M-H]-

497.19945

230.3

[M+NH4]+

516.24055

225.1

[M+K]+

537.16989

220.7

[M+H-H2O]+

481.20399

207.9

[M+HCOO]-

543.20493

228.6

[M+CH3COO]-

557.22058

227.6

[M+Na-2H]-

519.18140

218.1

[M]+

498.20618

218.0

[M]-

498.20728

218.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe