PubChemLite - Nsc676407 (C19H27Cl2N6O4P)

Structural Information

Molecular Formula

SMILES

CCOP(=O)(CCCC(CNC1=C(C(=NC(=N1)N)Cl)N=NC2=CC=C(C=C2)Cl)O)OCC

InChI

InChI=1S/C19H27Cl2N6O4P/c1-3-30-32(29,31-4-2)11-5-6-15(28)12-23-18-16(17(21)24-19(22)25-18)27-26-14-9-7-13(20)8-10-14/h7-10,15,28H,3-6,11-12H2,1-2H3,(H3,22,23,24,25)

InChIKey

VMASUNXECJSGQE-UHFFFAOYSA-N

Compound name

1-[[2-amino-6-chloro-5-[(4-chlorophenyl)diazenyl]pyrimidin-4-yl]amino]-5-diethoxyphosphorylpentan-2-ol

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]+	505.12813	213.6
[M+Na]+	527.11007	218.6
[M-H]-	503.11357	217.0
[M+NH4]+	522.15467	219.1
[M+K]+	543.08401	214.4
[M+H-H2O]+	487.11811	201.6
[M+HCOO]-	549.11905	232.4
[M+CH3COO]-	563.13470	250.8
[M+Na-2H]-	525.09552	213.6
[M]+	504.12030	222.2
[M]-	504.12140	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.12813

213.6

[M+Na]+

527.11007

218.6

[M-H]-

503.11357

217.0

[M+NH4]+

522.15467

219.1

[M+K]+

543.08401

214.4

[M+H-H2O]+

487.11811

201.6

[M+HCOO]-

549.11905

232.4

[M+CH3COO]-

563.13470

250.8

[M+Na-2H]-

525.09552

213.6

[M]+

504.12030

222.2

[M]-

504.12140

222.2

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

Nsc676407

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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