PubChemLite - 303060-39-1 (C27H20Cl2N2O)

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)Cl)Cl

InChI

InChI=1S/C27H20Cl2N2O/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

JNMOFGLXVRBRIR-UHFFFAOYSA-N

Compound name

7,9-dichloro-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]+	459.10256	213.4
[M+Na]+	481.08450	224.5
[M-H]-	457.08800	222.3
[M+NH4]+	476.12910	223.7
[M+K]+	497.05844	215.5
[M+H-H2O]+	441.09254	201.4
[M+HCOO]-	503.09348	217.7
[M+CH3COO]-	517.10913	221.5
[M+Na-2H]-	479.06995	212.8
[M]+	458.09473	217.3
[M]-	458.09583	217.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.10256

213.4

[M+Na]+

481.08450

224.5

[M-H]-

457.08800

222.3

[M+NH4]+

476.12910

223.7

[M+K]+

497.05844

215.5

[M+H-H2O]+

441.09254

201.4

[M+HCOO]-

503.09348

217.7

[M+CH3COO]-

517.10913

221.5

[M+Na-2H]-

479.06995

212.8

[M]+

458.09473

217.3

[M]-

458.09583

217.3

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

303060-39-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe