PubChemLite - Nsc20636 (C16H20N10O2S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)S(=O)(=O)C2=CC=CC(=C2)N=C(N)N=C(N)N)N=C(N)N=C(N)N

InChI

InChI=1S/C16H20N10O2S/c17-13(18)25-15(21)23-9-3-1-5-11(7-9)29(27,28)12-6-2-4-10(8-12)24-16(22)26-14(19)20/h1-8H,(H6,17,18,21,23,25)(H6,19,20,22,24,26)

InChIKey

ZQNXAGNMXXYNBT-UHFFFAOYSA-N

Compound name

2-[3-[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]sulfonylphenyl]-1-(diaminomethylidene)guanidine

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]+	417.15642	189.5
[M+Na]+	439.13836	191.0
[M-H]-	415.14186	197.6
[M+NH4]+	434.18296	197.3
[M+K]+	455.11230	189.4
[M+H-H2O]+	399.14640	178.0
[M+HCOO]-	461.14734	214.5
[M+CH3COO]-	475.16299	252.8
[M+Na-2H]-	437.12381	191.6
[M]+	416.14859	181.8
[M]-	416.14969	181.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.15642

189.5

[M+Na]+

439.13836

191.0

[M-H]-

415.14186

197.6

[M+NH4]+

434.18296

197.3

[M+K]+

455.11230

189.4

[M+H-H2O]+

399.14640

178.0

[M+HCOO]-

461.14734

214.5

[M+CH3COO]-

475.16299

252.8

[M+Na-2H]-

437.12381

191.6

[M]+

416.14859

181.8

[M]-

416.14969

181.8

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

Nsc20636

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe