PubChemLite - 303107-14-4 (C27H20Cl2N2O2)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC=C1C2N3C(CC(=N3)C4=CC5=CC=CC=C5C=C4)C6=C(O2)C(=CC(=C6)Cl)Cl

InChI

InChI=1S/C27H20Cl2N2O2/c1-32-25-9-5-4-8-20(25)27-31-24(21-13-19(28)14-22(29)26(21)33-27)15-23(30-31)18-11-10-16-6-2-3-7-17(16)12-18/h2-14,24,27H,15H2,1H3

InChIKey

DWNYLNRCDCTOCN-UHFFFAOYSA-N

Compound name

7,9-dichloro-5-(2-methoxyphenyl)-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]+	475.09746	215.5
[M+Na]+	497.07940	226.3
[M-H]-	473.08290	224.6
[M+NH4]+	492.12400	225.1
[M+K]+	513.05334	218.2
[M+H-H2O]+	457.08744	203.5
[M+HCOO]-	519.08838	220.0
[M+CH3COO]-	533.10403	223.5
[M+Na-2H]-	495.06485	215.2
[M]+	474.08963	220.8
[M]-	474.09073	220.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.09746

215.5

[M+Na]+

497.07940

226.3

[M-H]-

473.08290

224.6

[M+NH4]+

492.12400

225.1

[M+K]+

513.05334

218.2

[M+H-H2O]+

457.08744

203.5

[M+HCOO]-

519.08838

220.0

[M+CH3COO]-

533.10403

223.5

[M+Na-2H]-

495.06485

215.2

[M]+

474.08963

220.8

[M]-

474.09073

220.8

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

303107-14-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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