PubChemLite - 303059-62-3 (C23H16Cl4N2O2)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2=NN3C(C2)C4=C(C(=CC(=C4)Cl)Cl)OC3C5=C(C=C(C=C5)Cl)Cl

InChI

InChI=1S/C23H16Cl4N2O2/c1-30-15-5-2-12(3-6-15)20-11-21-17-8-14(25)10-19(27)22(17)31-23(29(21)28-20)16-7-4-13(24)9-18(16)26/h2-10,21,23H,11H2,1H3

InChIKey

OEPQYMWTPCCXSO-UHFFFAOYSA-N

Compound name

7,9-dichloro-5-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)-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]+	493.00386	213.0
[M+Na]+	514.98580	224.4
[M-H]-	490.98930	218.4
[M+NH4]+	510.03040	221.6
[M+K]+	530.95974	217.8
[M+H-H2O]+	474.99384	202.9
[M+HCOO]-	536.99478	208.5
[M+CH3COO]-	551.01043	219.9
[M+Na-2H]-	512.97125	209.5
[M]+	491.99603	218.5
[M]-	491.99713	218.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.00386

213.0

[M+Na]+

514.98580

224.4

[M-H]-

490.98930

218.4

[M+NH4]+

510.03040

221.6

[M+K]+

530.95974

217.8

[M+H-H2O]+

474.99384

202.9

[M+HCOO]-

536.99478

208.5

[M+CH3COO]-

551.01043

219.9

[M+Na-2H]-

512.97125

209.5

[M]+

491.99603

218.5

[M]-

491.99713

218.5

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

303059-62-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe