PubChemLite - 303060-27-7 (C28H23ClN2O3)

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)OC

InChI

InChI=1S/C28H23ClN2O3/c1-32-26-11-9-20(14-27(26)33-2)28-31-24(22-15-21(29)10-12-25(22)34-28)16-23(30-31)19-8-7-17-5-3-4-6-18(17)13-19/h3-15,24,28H,16H2,1-2H3

InChIKey

ZQQPYJRQGNQWRL-UHFFFAOYSA-N

Compound name

9-chloro-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]+	471.14698	216.6
[M+Na]+	493.12892	226.3
[M-H]-	469.13242	226.6
[M+NH4]+	488.17352	225.7
[M+K]+	509.10286	219.3
[M+H-H2O]+	453.13696	204.2
[M+HCOO]-	515.13790	225.8
[M+CH3COO]-	529.15355	224.8
[M+Na-2H]-	491.11437	216.8
[M]+	470.13915	221.9
[M]-	470.14025	221.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.14698

216.6

[M+Na]+

493.12892

226.3

[M-H]-

469.13242

226.6

[M+NH4]+

488.17352

225.7

[M+K]+

509.10286

219.3

[M+H-H2O]+

453.13696

204.2

[M+HCOO]-

515.13790

225.8

[M+CH3COO]-

529.15355

224.8

[M+Na-2H]-

491.11437

216.8

[M]+

470.13915

221.9

[M]-

470.14025

221.9

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

303060-27-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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