PubChemLite - 763110-08-3 (C27H20Br2N2O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H20Br2N2O/c1-16-6-8-18(9-7-16)27-31-25(22-13-21(28)14-23(29)26(22)32-27)15-24(30-31)20-11-10-17-4-2-3-5-19(17)12-20/h2-14,25,27H,15H2,1H3

InChIKey

JTEUIEVLDJGUMW-UHFFFAOYSA-N

Compound name

7,9-dibromo-5-(4-methylphenyl)-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]+	547.00154	210.6
[M+Na]+	568.98348	219.7
[M-H]-	544.98698	221.9
[M+NH4]+	564.02808	221.8
[M+K]+	584.95742	206.5
[M+H-H2O]+	528.99152	216.6
[M+HCOO]-	590.99246	219.0
[M+CH3COO]-	605.00811	219.8
[M+Na-2H]-	566.96893	211.7
[M]+	545.99371	243.6
[M]-	545.99481	243.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.00154

210.6

[M+Na]+

568.98348

219.7

[M-H]-

544.98698

221.9

[M+NH4]+

564.02808

221.8

[M+K]+

584.95742

206.5

[M+H-H2O]+

528.99152

216.6

[M+HCOO]-

590.99246

219.0

[M+CH3COO]-

605.00811

219.8

[M+Na-2H]-

566.96893

211.7

[M]+

545.99371

243.6

[M]-

545.99481

243.6

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

763110-08-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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