PubChemLite - 303059-97-4 (C28H21BrN2O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C(=O)C2N3C(CC(=N3)C4=CC5=CC=CC=C5C=C4)C6=C(O2)C=CC(=C6)Br

InChI

InChI=1S/C28H21BrN2O2/c1-17-6-8-19(9-7-17)27(32)28-31-25(23-15-22(29)12-13-26(23)33-28)16-24(30-31)21-11-10-18-4-2-3-5-20(18)14-21/h2-15,25,28H,16H2,1H3

InChIKey

HDUQKCGLXVHXDZ-UHFFFAOYSA-N

Compound name

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

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]+	497.08592	219.9
[M+Na]+	519.06786	229.6
[M-H]-	495.07136	231.7
[M+NH4]+	514.11246	230.6
[M+K]+	535.04180	217.7
[M+H-H2O]+	479.07590	215.6
[M+HCOO]-	541.07684	230.8
[M+CH3COO]-	555.09249	229.0
[M+Na-2H]-	517.05331	220.4
[M]+	496.07809	237.7
[M]-	496.07919	237.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.08592

219.9

[M+Na]+

519.06786

229.6

[M-H]-

495.07136

231.7

[M+NH4]+

514.11246

230.6

[M+K]+

535.04180

217.7

[M+H-H2O]+

479.07590

215.6

[M+HCOO]-

541.07684

230.8

[M+CH3COO]-

555.09249

229.0

[M+Na-2H]-

517.05331

220.4

[M]+

496.07809

237.7

[M]-

496.07919

237.7

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

303059-97-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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