PubChemLite - 478253-51-9 (C18H18BrClN6O3)

Structural Information

Molecular Formula

SMILES

C/C(=C/CN1C2=C(N=C1N/N=C/C3=C(C=CC(=C3)Br)O)N(C(=O)N(C2=O)C)C)/Cl

InChI

InChI=1S/C18H18BrClN6O3/c1-10(20)6-7-26-14-15(24(2)18(29)25(3)16(14)28)22-17(26)23-21-9-11-8-12(19)4-5-13(11)27/h4-6,8-9,27H,7H2,1-3H3,(H,22,23)/b10-6-,21-9+

InChIKey

XFZNQCMFQIPXAS-CUNHWDNFSA-N

Compound name

8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethylpurine-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]+	481.03850	196.9
[M+Na]+	503.02044	212.1
[M-H]-	479.02394	203.8
[M+NH4]+	498.06504	207.6
[M+K]+	518.99438	196.8
[M+H-H2O]+	463.02848	193.3
[M+HCOO]-	525.02942	211.6
[M+CH3COO]-	539.04507	235.2
[M+Na-2H]-	501.00589	199.3
[M]+	480.03067	222.4
[M]-	480.03177	222.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.03850

196.9

[M+Na]+

503.02044

212.1

[M-H]-

479.02394

203.8

[M+NH4]+

498.06504

207.6

[M+K]+

518.99438

196.8

[M+H-H2O]+

463.02848

193.3

[M+HCOO]-

525.02942

211.6

[M+CH3COO]-

539.04507

235.2

[M+Na-2H]-

501.00589

199.3

[M]+

480.03067

222.4

[M]-

480.03177

222.4

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

478253-51-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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