PubChemLite - Nsc676406 (C18H25Cl2N6O4P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H25Cl2N6O4P/c1-3-29-31(28,30-4-2)10-9-14(27)11-22-17-15(16(20)23-18(21)24-17)26-25-13-7-5-12(19)6-8-13/h5-8,14,27H,3-4,9-11H2,1-2H3,(H3,21,22,23,24)

InChIKey

BXUBMHUCWWGWKS-UHFFFAOYSA-N

Compound name

1-[[2-amino-6-chloro-5-[(4-chlorophenyl)diazenyl]pyrimidin-4-yl]amino]-4-diethoxyphosphorylbutan-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]+	491.11248	209.3
[M+Na]+	513.09442	214.7
[M-H]-	489.09792	212.9
[M+NH4]+	508.13902	215.4
[M+K]+	529.06836	210.7
[M+H-H2O]+	473.10246	197.6
[M+HCOO]-	535.10340	228.5
[M+CH3COO]-	549.11905	247.9
[M+Na-2H]-	511.07987	209.8
[M]+	490.10465	217.5
[M]-	490.10575	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.11248

209.3

[M+Na]+

513.09442

214.7

[M-H]-

489.09792

212.9

[M+NH4]+

508.13902

215.4

[M+K]+

529.06836

210.7

[M+H-H2O]+

473.10246

197.6

[M+HCOO]-

535.10340

228.5

[M+CH3COO]-

549.11905

247.9

[M+Na-2H]-

511.07987

209.8

[M]+

490.10465

217.5

[M]-

490.10575

217.5

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

Nsc676406

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe