PubChemLite - 7-[(2e)-3-chloro-2-butenyl]-1,3-dimethyl-8-{(2e)-2-[1-(4-nitrophenyl)ethylidene]hydrazino}-3,7-dihydro-1h-purine-2,6-dione (C19H20ClN7O4)

Structural Information

Molecular Formula

SMILES

C/C(=C\CN1C2=C(N=C1N/N=C(\C)/C3=CC=C(C=C3)[N+](=O)[O-])N(C(=O)N(C2=O)C)C)/Cl

InChI

InChI=1S/C19H20ClN7O4/c1-11(20)9-10-26-15-16(24(3)19(29)25(4)17(15)28)21-18(26)23-22-12(2)13-5-7-14(8-6-13)27(30)31/h5-9H,10H2,1-4H3,(H,21,23)/b11-9+,22-12+

InChIKey

XTGAXYHCCSTMOW-XRWVUWAWSA-N

Compound name

7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-[(2E)-2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]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]+	446.13381	204.0
[M+Na]+	468.11575	213.1
[M-H]-	444.11925	209.4
[M+NH4]+	463.16035	210.9
[M+K]+	484.08969	203.0
[M+H-H2O]+	428.12379	198.2
[M+HCOO]-	490.12473	221.6
[M+CH3COO]-	504.14038	231.7
[M+Na-2H]-	466.10120	207.6
[M]+	445.12598	209.5
[M]-	445.12708	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.13381

204.0

[M+Na]+

468.11575

213.1

[M-H]-

444.11925

209.4

[M+NH4]+

463.16035

210.9

[M+K]+

484.08969

203.0

[M+H-H2O]+

428.12379

198.2

[M+HCOO]-

490.12473

221.6

[M+CH3COO]-

504.14038

231.7

[M+Na-2H]-

466.10120

207.6

[M]+

445.12598

209.5

[M]-

445.12708

209.5

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

7-[(2e)-3-chloro-2-butenyl]-1,3-dimethyl-8-{(2e)-2-[1-(4-nitrophenyl)ethylidene]hydrazino}-3,7-dihydro-1h-purine-2,6-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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