PubChemLite - Dtxsid1064407 (C21H17ClN8O7S2)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=C(C=CC(=C1)NC2=NC(=NC(=N2)N)Cl)N=NC3=CC4=C(C=CC=C4S(=O)(=O)O)C(=C3)S(=O)(=O)O

InChI

InChI=1S/C21H17ClN8O7S2/c1-10(31)24-16-8-11(25-21-27-19(22)26-20(23)28-21)5-6-15(16)30-29-12-7-14-13(18(9-12)39(35,36)37)3-2-4-17(14)38(32,33)34/h2-9H,1H3,(H,24,31)(H,32,33,34)(H,35,36,37)(H3,23,25,26,27,28)

InChIKey

ASDREVVGQFYRTH-UHFFFAOYSA-N

Compound name

3-[[2-acetamido-4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]naphthalene-1,5-disulfonic 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]+	593.04231	225.0
[M+Na]+	615.02425	231.3
[M-H]-	591.02775	231.2
[M+NH4]+	610.06885	224.2
[M+K]+	630.99819	225.5
[M+H-H2O]+	575.03229	216.2
[M+HCOO]-	637.03323	231.4
[M+CH3COO]-	651.04888	262.0
[M+Na-2H]-	613.00970	235.9
[M]+	592.03448	230.9
[M]-	592.03558	230.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.04231

225.0

[M+Na]+

615.02425

231.3

[M-H]-

591.02775

231.2

[M+NH4]+

610.06885

224.2

[M+K]+

630.99819

225.5

[M+H-H2O]+

575.03229

216.2

[M+HCOO]-

637.03323

231.4

[M+CH3COO]-

651.04888

262.0

[M+Na-2H]-

613.00970

235.9

[M]+

592.03448

230.9

[M]-

592.03558

230.9

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

Dtxsid1064407

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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