PubChemLite - 303060-32-4 (C26H18Cl2N2O2)

Structural Information

Molecular Formula

SMILES

C1C2C3=C(C=CC(=C3)Cl)OC(N2N=C1C4=CC5=CC=CC=C5C=C4)C6=C(C=CC(=C6)Cl)O

InChI

InChI=1S/C26H18Cl2N2O2/c27-18-7-9-24(31)21(13-18)26-30-23(20-12-19(28)8-10-25(20)32-26)14-22(29-30)17-6-5-15-3-1-2-4-16(15)11-17/h1-13,23,26,31H,14H2

InChIKey

JJBMMVFNUIDPEW-UHFFFAOYSA-N

Compound name

4-chloro-2-(9-chloro-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl)phenol

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]+	461.08180	209.8
[M+Na]+	483.06374	220.7
[M-H]-	459.06724	217.9
[M+NH4]+	478.10834	219.4
[M+K]+	499.03768	212.1
[M+H-H2O]+	443.07178	198.6
[M+HCOO]-	505.07272	213.3
[M+CH3COO]-	519.08837	217.7
[M+Na-2H]-	481.04919	210.0
[M]+	460.07397	213.3
[M]-	460.07507	213.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.08180

209.8

[M+Na]+

483.06374

220.7

[M-H]-

459.06724

217.9

[M+NH4]+

478.10834

219.4

[M+K]+

499.03768

212.1

[M+H-H2O]+

443.07178

198.6

[M+HCOO]-

505.07272

213.3

[M+CH3COO]-

519.08837

217.7

[M+Na-2H]-

481.04919

210.0

[M]+

460.07397

213.3

[M]-

460.07507

213.3

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

303060-32-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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