PubChemLite - 330990-62-0 (C19H25BrN6O3)

Structural Information

Molecular Formula

SMILES

CCCCCCN1C2C(N=C1N/N=C\C3=C(C=CC(=C3)Br)O)N(C(=O)NC2=O)C

InChI

InChI=1S/C19H25BrN6O3/c1-3-4-5-6-9-26-15-16(25(2)19(29)23-17(15)28)22-18(26)24-21-11-12-10-13(20)7-8-14(12)27/h7-8,10-11,15-16,27H,3-6,9H2,1-2H3,(H,22,24)(H,23,28,29)/b21-11-

InChIKey

LFWFXTXAHRLWSI-NHDPSOOVSA-N

Compound name

8-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-hexyl-3-methyl-4,5-dihydropurine-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]+	465.12444	200.7
[M+Na]+	487.10638	209.9
[M-H]-	463.10988	204.3
[M+NH4]+	482.15098	209.9
[M+K]+	503.08032	195.6
[M+H-H2O]+	447.11442	196.4
[M+HCOO]-	509.11536	213.6
[M+CH3COO]-	523.13101	232.6
[M+Na-2H]-	485.09183	200.7
[M]+	464.11661	218.6
[M]-	464.11771	218.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.12444

200.7

[M+Na]+

487.10638

209.9

[M-H]-

463.10988

204.3

[M+NH4]+

482.15098

209.9

[M+K]+

503.08032

195.6

[M+H-H2O]+

447.11442

196.4

[M+HCOO]-

509.11536

213.6

[M+CH3COO]-

523.13101

232.6

[M+Na-2H]-

485.09183

200.7

[M]+

464.11661

218.6

[M]-

464.11771

218.6

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

330990-62-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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