PubChemLite - 303061-42-9 (C25H22Cl2N2O3)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)C2N3C(CC(=N3)C4=CC=C(C=C4)OC)C5=C(O2)C(=CC(=C5)Cl)Cl

InChI

InChI=1S/C25H22Cl2N2O3/c1-3-31-19-10-6-16(7-11-19)25-29-23(20-12-17(26)13-21(27)24(20)32-25)14-22(28-29)15-4-8-18(30-2)9-5-15/h4-13,23,25H,3,14H2,1-2H3

InChIKey

WINKCKCXQGXDHR-UHFFFAOYSA-N

Compound name

7,9-dichloro-5-(4-ethoxyphenyl)-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

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]+	469.10802	213.7
[M+Na]+	491.08996	224.1
[M-H]-	467.09346	222.3
[M+NH4]+	486.13456	223.0
[M+K]+	507.06390	217.3
[M+H-H2O]+	451.09800	202.7
[M+HCOO]-	513.09894	219.5
[M+CH3COO]-	527.11459	222.1
[M+Na-2H]-	489.07541	212.4
[M]+	468.10019	221.1
[M]-	468.10129	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.10802

213.7

[M+Na]+

491.08996

224.1

[M-H]-

467.09346

222.3

[M+NH4]+

486.13456

223.0

[M+K]+

507.06390

217.3

[M+H-H2O]+

451.09800

202.7

[M+HCOO]-

513.09894

219.5

[M+CH3COO]-

527.11459

222.1

[M+Na-2H]-

489.07541

212.4

[M]+

468.10019

221.1

[M]-

468.10129

221.1

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

303061-42-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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