PubChemLite - 303060-37-9 (C26H16Cl4N2O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H16Cl4N2O/c27-17-7-8-19(21(29)11-17)26-32-24(20-10-18(28)12-22(30)25(20)33-26)13-23(31-32)16-6-5-14-3-1-2-4-15(14)9-16/h1-12,24,26H,13H2

InChIKey

PGYFEIGMRNNJEW-UHFFFAOYSA-N

Compound name

7,9-dichloro-5-(2,4-dichlorophenyl)-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]+	513.00893	218.9
[M+Na]+	534.99087	230.4
[M-H]-	510.99437	224.5
[M+NH4]+	530.03547	227.3
[M+K]+	550.96481	222.6
[M+H-H2O]+	494.99891	207.5
[M+HCOO]-	556.99985	213.0
[M+CH3COO]-	571.01550	225.0
[M+Na-2H]-	532.97632	215.8
[M]+	512.00110	223.1
[M]-	512.00220	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.00893

218.9

[M+Na]+

534.99087

230.4

[M-H]-

510.99437

224.5

[M+NH4]+

530.03547

227.3

[M+K]+

550.96481

222.6

[M+H-H2O]+

494.99891

207.5

[M+HCOO]-

556.99985

213.0

[M+CH3COO]-

571.01550

225.0

[M+Na-2H]-

532.97632

215.8

[M]+

512.00110

223.1

[M]-

512.00220

223.1

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

303060-37-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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