PubChemLite - Ici 206970 (C21H31BrClN7O2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C(C(=C1)Br)O)CNCCN(C)CCNC(=O)C2=C(N=C(C(=N2)Cl)N)N

InChI

InChI=1S/C21H31BrClN7O2/c1-21(2,3)13-9-12(16(31)14(22)10-13)11-26-5-7-30(4)8-6-27-20(32)15-18(24)29-19(25)17(23)28-15/h9-10,26,31H,5-8,11H2,1-4H3,(H,27,32)(H4,24,25,29)

InChIKey

BOOGSGUHOOWQBH-UHFFFAOYSA-N

Compound name

3,5-diamino-N-[2-[2-[(3-bromo-5-tert-butyl-2-hydroxyphenyl)methylamino]ethyl-methylamino]ethyl]-6-chloropyrazine-2-carboxamide

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]+	528.14838	216.7
[M+Na]+	550.13032	223.7
[M-H]-	526.13382	222.2
[M+NH4]+	545.17492	223.4
[M+K]+	566.10426	209.4
[M+H-H2O]+	510.13836	211.0
[M+HCOO]-	572.13930	229.6
[M+CH3COO]-	586.15495	253.6
[M+Na-2H]-	548.11577	216.6
[M]+	527.14055	235.9
[M]-	527.14165	235.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.14838

216.7

[M+Na]+

550.13032

223.7

[M-H]-

526.13382

222.2

[M+NH4]+

545.17492

223.4

[M+K]+

566.10426

209.4

[M+H-H2O]+

510.13836

211.0

[M+HCOO]-

572.13930

229.6

[M+CH3COO]-

586.15495

253.6

[M+Na-2H]-

548.11577

216.6

[M]+

527.14055

235.9

[M]-

527.14165

235.9

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

Ici 206970

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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