Ipbuslbxpdzykv-uhfffaoysa-n (C19H22Cl2N6O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H22Cl2N6O5S/c1-11-13(10-22)18(23-4-2-6-28)25-19(24-5-3-7-29)16(11)26-27-17-14(21)8-12(20)9-15(17)33(30,31)32/h8-9,28-29H,2-7H2,1H3,(H2,23,24,25)(H,30,31,32)

InChIKey

IPBUSLBXPDZYKV-UHFFFAOYSA-N

Compound name

3,5-dichloro-2-[[5-cyano-2,6-bis(3-hydroxypropylamino)-4-methyl-3-pyridinyl]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]+	517.082226	222.0
[M+Na]+	539.064168	230.0
[M-H]-	515.067674	225.1
[M+NH4]+	534.108773	226.7
[M+K]+	555.038108	224.7
[M+H-H2O]+	499.072210	208.6
[M+HCOO]-	561.073151	227.9
[M+CH3COO]-	575.088801	252.2
[M+Na-2H]-	537.049616	221.6
[M]+	516.07440142	224.1
[M]-	516.07549858	224.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.082226

222.0

[M+Na]+

539.064168

230.0

[M-H]-

515.067674

225.1

[M+NH4]+

534.108773

226.7

[M+K]+

555.038108

224.7

[M+H-H2O]+

499.072210

208.6

[M+HCOO]-

561.073151

227.9

[M+CH3COO]-

575.088801

252.2

[M+Na-2H]-

537.049616

221.6

[M]+

516.07440142

224.1

[M]-

516.07549858

224.1

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

Ipbuslbxpdzykv-uhfffaoysa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe