685106-26-7 (C22H21BrN6O3)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N/N=C/C3=C(C=CC(=C3)Br)O)CCC4=CC=CC=C4

InChI

InChI=1S/C22H21BrN6O3/c1-27-19-18(20(31)28(2)22(27)32)29(11-10-14-6-4-3-5-7-14)21(25-19)26-24-13-15-12-16(23)8-9-17(15)30/h3-9,12-13,30H,10-11H2,1-2H3,(H,25,26)/b24-13+

InChIKey

OBQRMXVNUKLEEU-ZMOGYAJESA-N

Compound name

8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione

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]+	497.093126	206.5
[M+Na]+	519.075068	219.8
[M-H]-	495.078574	216.1
[M+NH4]+	514.119673	215.0
[M+K]+	535.049008	205.4
[M+H-H2O]+	479.083110	201.2
[M+HCOO]-	541.084051	226.0
[M+CH3COO]-	555.099701	217.3
[M+Na-2H]-	517.060516	210.3
[M]+	496.08530142	230.0
[M]-	496.08639858	230.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.093126

206.5

[M+Na]+

519.075068

219.8

[M-H]-

495.078574

216.1

[M+NH4]+

514.119673

215.0

[M+K]+

535.049008

205.4

[M+H-H2O]+

479.083110

201.2

[M+HCOO]-

541.084051

226.0

[M+CH3COO]-

555.099701

217.3

[M+Na-2H]-

517.060516

210.3

[M]+

496.08530142

230.0

[M]-

496.08639858

230.0

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

685106-26-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe