PubChemLite - 327099-61-6 (C21H19BrN6O2)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N/N=C/C3=CC=C(C=C3)Br)CCC4=CC=CC=C4

InChI

InChI=1S/C21H19BrN6O2/c1-27-18-17(19(29)25-21(27)30)28(12-11-14-5-3-2-4-6-14)20(24-18)26-23-13-15-7-9-16(22)10-8-15/h2-10,13H,11-12H2,1H3,(H,24,26)(H,25,29,30)/b23-13+

InChIKey

XWQVVGSEVAZSLE-YDZHTSKRSA-N

Compound name

8-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-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]+	467.08258	198.2
[M+Na]+	489.06452	210.9
[M-H]-	465.06802	207.3
[M+NH4]+	484.10912	207.5
[M+K]+	505.03846	195.8
[M+H-H2O]+	449.07256	193.1
[M+HCOO]-	511.07350	218.2
[M+CH3COO]-	525.08915	209.2
[M+Na-2H]-	487.04997	203.9
[M]+	466.07475	219.6
[M]-	466.07585	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.08258

198.2

[M+Na]+

489.06452

210.9

[M-H]-

465.06802

207.3

[M+NH4]+

484.10912

207.5

[M+K]+

505.03846

195.8

[M+H-H2O]+

449.07256

193.1

[M+HCOO]-

511.07350

218.2

[M+CH3COO]-

525.08915

209.2

[M+Na-2H]-

487.04997

203.9

[M]+

466.07475

219.6

[M]-

466.07585

219.6

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

327099-61-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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