PubChemLite - 68959-19-3 (C17H16Cl2N4O5S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=CC=CC=C2N1)N=NC3=CC(=C(C=C3Cl)S(=O)(=O)NCCS(=O)(=O)O)Cl

InChI

InChI=1S/C17H16Cl2N4O5S2/c1-10-17(11-4-2-3-5-14(11)21-10)23-22-15-8-13(19)16(9-12(15)18)30(27,28)20-6-7-29(24,25)26/h2-5,8-9,20-21H,6-7H2,1H3,(H,24,25,26)

InChIKey

FQHJGRINTJWSBL-UHFFFAOYSA-N

Compound name

2-[[2,5-dichloro-4-[(2-methyl-1H-indol-3-yl)diazenyl]phenyl]sulfonylamino]ethanesulfonic 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]+	491.00121	209.6
[M+Na]+	512.98315	219.6
[M-H]-	488.98665	216.5
[M+NH4]+	508.02775	219.9
[M+K]+	528.95709	212.1
[M+H-H2O]+	472.99119	204.5
[M+HCOO]-	534.99213	215.1
[M+CH3COO]-	549.00778	234.2
[M+Na-2H]-	510.96860	215.0
[M]+	489.99338	219.5
[M]-	489.99448	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.00121

209.6

[M+Na]+

512.98315

219.6

[M-H]-

488.98665

216.5

[M+NH4]+

508.02775

219.9

[M+K]+

528.95709

212.1

[M+H-H2O]+

472.99119

204.5

[M+HCOO]-

534.99213

215.1

[M+CH3COO]-

549.00778

234.2

[M+Na-2H]-

510.96860

215.0

[M]+

489.99338

219.5

[M]-

489.99448

219.5

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

68959-19-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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