PubChemLite - 106106-70-1 (C20H15Cl2N3O)

Structural Information

Molecular Formula

SMILES

C1C[C@H]2C3=C(N=CN3C4=C(C(=CC=C4)Cl)C(=O)N2C1)C5=CC(=CC=C5)Cl

InChI

InChI=1S/C20H15Cl2N3O/c21-13-5-1-4-12(10-13)18-19-16-8-3-9-24(16)20(26)17-14(22)6-2-7-15(17)25(19)11-23-18/h1-2,4-7,10-11,16H,3,8-9H2/t16-/m0/s1

InChIKey

UUAOSYLWVKAPIR-INIZCTEOSA-N

Compound name

(7S)-14-chloro-5-(3-chlorophenyl)-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one

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]+	384.06648	191.0
[M+Na]+	406.04842	204.4
[M-H]-	382.05192	197.6
[M+NH4]+	401.09302	206.5
[M+K]+	422.02236	198.3
[M+H-H2O]+	366.05646	181.2
[M+HCOO]-	428.05740	198.3
[M+CH3COO]-	442.07305	201.0
[M+Na-2H]-	404.03387	190.0
[M]+	383.05865	191.9
[M]-	383.05975	191.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.06648

191.0

[M+Na]+

406.04842

204.4

[M-H]-

382.05192

197.6

[M+NH4]+

401.09302

206.5

[M+K]+

422.02236

198.3

[M+H-H2O]+

366.05646

181.2

[M+HCOO]-

428.05740

198.3

[M+CH3COO]-

442.07305

201.0

[M+Na-2H]-

404.03387

190.0

[M]+

383.05865

191.9

[M]-

383.05975

191.9

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

106106-70-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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