PubChemLite - 303060-19-7 (C28H23BrN2O3)

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)Br)OC

InChI

InChI=1S/C28H23BrN2O3/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

NFDKVTBDBRNYSB-UHFFFAOYSA-N

Compound name

9-bromo-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]+	515.09651	224.1
[M+Na]+	537.07845	234.4
[M-H]-	513.08195	236.2
[M+NH4]+	532.12305	234.5
[M+K]+	553.05239	223.4
[M+H-H2O]+	497.08649	219.4
[M+HCOO]-	559.08743	235.9
[M+CH3COO]-	573.10308	233.4
[M+Na-2H]-	535.06390	225.1
[M]+	514.08868	244.7
[M]-	514.08978	244.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.09651

224.1

[M+Na]+

537.07845

234.4

[M-H]-

513.08195

236.2

[M+NH4]+

532.12305

234.5

[M+K]+

553.05239

223.4

[M+H-H2O]+

497.08649

219.4

[M+HCOO]-

559.08743

235.9

[M+CH3COO]-

573.10308

233.4

[M+Na-2H]-

535.06390

225.1

[M]+

514.08868

244.7

[M]-

514.08978

244.7

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

303060-19-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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