PubChemLite - 73287-63-5 (C17H18Cl2N6O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NC(=C1N=NC2=CC(=C(C=C2Cl)S(=O)(=O)O)Cl)NCCO)NCCO)C#N

InChI

InChI=1S/C17H18Cl2N6O5S/c1-9-10(8-20)16(21-2-4-26)23-17(22-3-5-27)15(9)25-24-13-6-12(19)14(7-11(13)18)31(28,29)30/h6-7,26-27H,2-5H2,1H3,(H2,21,22,23)(H,28,29,30)

InChIKey

CDSBEFAFLFKVIQ-UHFFFAOYSA-N

Compound name

2,5-dichloro-4-[[5-cyano-2,6-bis(2-hydroxyethylamino)-4-methylpyridin-3-yl]diazenyl]benzenesulfonic acid

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]+	489.05092	215.5
[M+Na]+	511.03286	224.3
[M-H]-	487.03636	218.8
[M+NH4]+	506.07746	221.1
[M+K]+	527.00680	219.2
[M+H-H2O]+	471.04090	202.4
[M+HCOO]-	533.04184	221.9
[M+CH3COO]-	547.05749	247.2
[M+Na-2H]-	509.01831	215.7
[M]+	488.04309	217.0
[M]-	488.04419	217.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.05092

215.5

[M+Na]+

511.03286

224.3

[M-H]-

487.03636

218.8

[M+NH4]+

506.07746

221.1

[M+K]+

527.00680

219.2

[M+H-H2O]+

471.04090

202.4

[M+HCOO]-

533.04184

221.9

[M+CH3COO]-

547.05749

247.2

[M+Na-2H]-

509.01831

215.7

[M]+

488.04309

217.0

[M]-

488.04419

217.0

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

73287-63-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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