PubChemLite - 1903010-39-8 (C25H23N7O5)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1NC2=NC=CC(=N2)N3C=C(C(=N3)C4=CC=CC=C4)C=O)[N+](=O)[O-])N5CCOCC5

InChI

InChI=1S/C25H23N7O5/c1-36-22-14-20(30-9-11-37-12-10-30)21(32(34)35)13-19(22)27-25-26-8-7-23(28-25)31-15-18(16-33)24(29-31)17-5-3-2-4-6-17/h2-8,13-16H,9-12H2,1H3,(H,26,27,28)

InChIKey

GOZZBVSFYMEUEJ-UHFFFAOYSA-N

Compound name

1-[2-(2-methoxy-4-morpholin-4-yl-5-nitroanilino)pyrimidin-4-yl]-3-phenylpyrazole-4-carbaldehyde

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]+	502.18334	216.3
[M+Na]+	524.16528	219.2
[M-H]-	500.16878	226.3
[M+NH4]+	519.20988	213.4
[M+K]+	540.13922	209.5
[M+H-H2O]+	484.17332	204.9
[M+HCOO]-	546.17426	231.0
[M+CH3COO]-	560.18991	236.9
[M+Na-2H]-	522.15073	219.9
[M]+	501.17551	213.2
[M]-	501.17661	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.18334

216.3

[M+Na]+

524.16528

219.2

[M-H]-

500.16878

226.3

[M+NH4]+

519.20988

213.4

[M+K]+

540.13922

209.5

[M+H-H2O]+

484.17332

204.9

[M+HCOO]-

546.17426

231.0

[M+CH3COO]-

560.18991

236.9

[M+Na-2H]-

522.15073

219.9

[M]+

501.17551

213.2

[M]-

501.17661

213.2

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

1903010-39-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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