PubChemLite - Brn 5369860 (C26H36N6O6S2)

Structural Information

Molecular Formula

SMILES

CN(C)CC1=CC=C(O1)CSCCNC2=CC(=C(C=C2[N+](=O)[O-])[N+](=O)[O-])NCCSCC3=CC=C(O3)CN(C)C

InChI

InChI=1S/C26H36N6O6S2/c1-29(2)15-19-5-7-21(37-19)17-39-11-9-27-23-13-24(26(32(35)36)14-25(23)31(33)34)28-10-12-40-18-22-8-6-20(38-22)16-30(3)4/h5-8,13-14,27-28H,9-12,15-18H2,1-4H3

InChIKey

OVYGDFDMZNYEGZ-UHFFFAOYSA-N

Compound name

1-N,3-N-bis[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4,6-dinitrobenzene-1,3-diamine

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]+	593.22103	245.4
[M+Na]+	615.20297	242.8
[M-H]-	591.20647	256.6
[M+NH4]+	610.24757	247.0
[M+K]+	631.17691	232.0
[M+H-H2O]+	575.21101	242.5
[M+HCOO]-	637.21195	262.1
[M+CH3COO]-	651.22760	257.1
[M+Na-2H]-	613.18842	248.6
[M]+	592.21320	249.8
[M]-	592.21430	249.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.22103

245.4

[M+Na]+

615.20297

242.8

[M-H]-

591.20647

256.6

[M+NH4]+

610.24757

247.0

[M+K]+

631.17691

232.0

[M+H-H2O]+

575.21101

242.5

[M+HCOO]-

637.21195

262.1

[M+CH3COO]-

651.22760

257.1

[M+Na-2H]-

613.18842

248.6

[M]+

592.21320

249.8

[M]-

592.21430

249.8

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

Brn 5369860

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe