PubChemLite - Brn 5841166 (C22H26N6O5S)

Structural Information

Molecular Formula

SMILES

CN(C)CC1=CC=C(O1)CSCCNC2=CC(=C(C=C2[N+](=O)[O-])[N+](=O)[O-])NCC3=CC=CC=N3

InChI

InChI=1S/C22H26N6O5S/c1-26(2)14-17-6-7-18(33-17)15-34-10-9-24-19-11-20(25-13-16-5-3-4-8-23-16)22(28(31)32)12-21(19)27(29)30/h3-8,11-12,24-25H,9-10,13-15H2,1-2H3

InChIKey

IBNAPGSCYPCZRO-UHFFFAOYSA-N

Compound name

1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4,6-dinitro-3-N-(pyridin-2-ylmethyl)benzene-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]+	487.17583	212.9
[M+Na]+	509.15777	212.3
[M-H]-	485.16127	222.1
[M+NH4]+	504.20237	216.4
[M+K]+	525.13171	200.6
[M+H-H2O]+	469.16581	209.6
[M+HCOO]-	531.16675	233.2
[M+CH3COO]-	545.18240	235.1
[M+Na-2H]-	507.14322	218.6
[M]+	486.16800	212.9
[M]-	486.16910	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.17583

212.9

[M+Na]+

509.15777

212.3

[M-H]-

485.16127

222.1

[M+NH4]+

504.20237

216.4

[M+K]+

525.13171

200.6

[M+H-H2O]+

469.16581

209.6

[M+HCOO]-

531.16675

233.2

[M+CH3COO]-

545.18240

235.1

[M+Na-2H]-

507.14322

218.6

[M]+

486.16800

212.9

[M]-

486.16910

212.9

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

Brn 5841166

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe