PubChemLite - 106106-72-3 (C20H15BrClN3O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H15BrClN3O/c21-14-6-2-7-15-17(14)20(26)24-9-3-8-16(24)19-18(23-11-25(15)19)12-4-1-5-13(22)10-12/h1-2,4-7,10-11,16H,3,8-9H2/t16-/m0/s1

InChIKey

BXCRLKVCRQTZHR-INIZCTEOSA-N

Compound name

(7S)-14-bromo-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]+	428.01598	196.0
[M+Na]+	449.99792	210.7
[M-H]-	426.00142	205.9
[M+NH4]+	445.04252	213.1
[M+K]+	465.97186	199.4
[M+H-H2O]+	410.00596	194.0
[M+HCOO]-	472.00690	206.5
[M+CH3COO]-	486.02255	207.7
[M+Na-2H]-	447.98337	196.7
[M]+	427.00815	213.1
[M]-	427.00925	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.01598

196.0

[M+Na]+

449.99792

210.7

[M-H]-

426.00142

205.9

[M+NH4]+

445.04252

213.1

[M+K]+

465.97186

199.4

[M+H-H2O]+

410.00596

194.0

[M+HCOO]-

472.00690

206.5

[M+CH3COO]-

486.02255

207.7

[M+Na-2H]-

447.98337

196.7

[M]+

427.00815

213.1

[M]-

427.00925

213.1

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

106106-72-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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