PubChemLite - 303060-69-7 (C28H22Cl2N2O3)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C2N3C(CC(=N3)C4=CC5=CC=CC=C5C=C4)C6=C(O2)C(=CC(=C6)Cl)Cl)OC

InChI

InChI=1S/C28H22Cl2N2O3/c1-33-25-10-9-19(12-26(25)34-2)28-32-24(21-13-20(29)14-22(30)27(21)35-28)15-23(31-32)18-8-7-16-5-3-4-6-17(16)11-18/h3-14,24,28H,15H2,1-2H3

InChIKey

WDHSTKRINVGGAT-UHFFFAOYSA-N

Compound name

7,9-dichloro-5-(3,4-dimethoxyphenyl)-2-naphthalen-2-yl-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]+	505.10802	223.2
[M+Na]+	527.08996	234.0
[M-H]-	503.09346	232.5
[M+NH4]+	522.13456	231.8
[M+K]+	543.06390	226.8
[M+H-H2O]+	487.09800	211.2
[M+HCOO]-	549.09894	227.4
[M+CH3COO]-	563.11459	230.9
[M+Na-2H]-	525.07541	222.0
[M]+	504.10019	230.5
[M]-	504.10129	230.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.10802

223.2

[M+Na]+

527.08996

234.0

[M-H]-

503.09346

232.5

[M+NH4]+

522.13456

231.8

[M+K]+

543.06390

226.8

[M+H-H2O]+

487.09800

211.2

[M+HCOO]-

549.09894

227.4

[M+CH3COO]-

563.11459

230.9

[M+Na-2H]-

525.07541

222.0

[M]+

504.10019

230.5

[M]-

504.10129

230.5

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

303060-69-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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