PubChemLite - 556813-39-9 (C20H17Cl2N9O2)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1Cl)Cl)C2=NC(=NC=C2C3=NC=CN3)NCCNC4=NC(=C(C=C4)[N+](=O)[O-])N

InChI

InChI=1S/C20H17Cl2N9O2/c21-11-1-2-12(14(22)9-11)17-13(19-25-6-7-26-19)10-28-20(30-17)27-8-5-24-16-4-3-15(31(32)33)18(23)29-16/h1-4,6-7,9-10H,5,8H2,(H,25,26)(H3,23,24,29)(H,27,28,30)

InChIKey

NDFXSHIIGXVOKT-UHFFFAOYSA-N

Compound name

6-N-[2-[[4-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]ethyl]-3-nitropyridine-2,6-diamine

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]+	486.09551	205.2
[M+Na]+	508.07745	210.7
[M-H]-	484.08095	209.9
[M+NH4]+	503.12205	205.8
[M+K]+	524.05139	197.9
[M+H-H2O]+	468.08549	196.5
[M+HCOO]-	530.08643	215.7
[M+CH3COO]-	544.10208	233.0
[M+Na-2H]-	506.06290	210.7
[M]+	485.08768	203.9
[M]-	485.08878	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.09551

205.2

[M+Na]+

508.07745

210.7

[M-H]-

484.08095

209.9

[M+NH4]+

503.12205

205.8

[M+K]+

524.05139

197.9

[M+H-H2O]+

468.08549

196.5

[M+HCOO]-

530.08643

215.7

[M+CH3COO]-

544.10208

233.0

[M+Na-2H]-

506.06290

210.7

[M]+

485.08768

203.9

[M]-

485.08878

203.9

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

556813-39-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe