PubChemLite - 303060-44-8 (C28H21ClN2O2)

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)Cl

InChI

InChI=1S/C28H21ClN2O2/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

IKROOTNAKNALID-UHFFFAOYSA-N

Compound name

(9-chloro-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]+	453.13643	211.8
[M+Na]+	475.11837	220.9
[M-H]-	451.12187	221.5
[M+NH4]+	470.16297	221.3
[M+K]+	491.09231	212.9
[M+H-H2O]+	435.12641	199.7
[M+HCOO]-	497.12735	220.2
[M+CH3COO]-	511.14300	219.8
[M+Na-2H]-	473.10382	211.6
[M]+	452.12860	214.2
[M]-	452.12970	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.13643

211.8

[M+Na]+

475.11837

220.9

[M-H]-

451.12187

221.5

[M+NH4]+

470.16297

221.3

[M+K]+

491.09231

212.9

[M+H-H2O]+

435.12641

199.7

[M+HCOO]-

497.12735

220.2

[M+CH3COO]-

511.14300

219.8

[M+Na-2H]-

473.10382

211.6

[M]+

452.12860

214.2

[M]-

452.12970

214.2

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

303060-44-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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