PubChemLite - 303060-31-3 (C26H18BrClN2O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H18BrClN2O2/c27-18-7-9-24(31)21(12-18)26-30-23(20-13-19(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

RSTZNEDDIWXIKK-UHFFFAOYSA-N

Compound name

4-bromo-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]+	505.03130	217.8
[M+Na]+	527.01324	230.0
[M-H]-	503.01674	228.9
[M+NH4]+	522.05784	229.2
[M+K]+	542.98718	216.8
[M+H-H2O]+	487.02128	214.3
[M+HCOO]-	549.02222	224.6
[M+CH3COO]-	563.03787	227.4
[M+Na-2H]-	524.99869	219.2
[M]+	504.02347	237.7
[M]-	504.02457	237.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.03130

217.8

[M+Na]+

527.01324

230.0

[M-H]-

503.01674

228.9

[M+NH4]+

522.05784

229.2

[M+K]+

542.98718

216.8

[M+H-H2O]+

487.02128

214.3

[M+HCOO]-

549.02222

224.6

[M+CH3COO]-

563.03787

227.4

[M+Na-2H]-

524.99869

219.2

[M]+

504.02347

237.7

[M]-

504.02457

237.7

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

303060-31-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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