PubChemLite - Brn 5840026 (C22H25N5O5S)

Structural Information

Molecular Formula

SMILES

CN(C)CC1=CC=C(O1)CSCCNC2=CC(=C(C=C2[N+](=O)[O-])[N+](=O)[O-])NC3=CC=CC=C3

InChI

InChI=1S/C22H25N5O5S/c1-25(2)14-17-8-9-18(32-17)15-33-11-10-23-19-12-20(24-16-6-4-3-5-7-16)22(27(30)31)13-21(19)26(28)29/h3-9,12-13,23-24H,10-11,14-15H2,1-2H3

InChIKey

GXKOKBLWYHLOTL-UHFFFAOYSA-N

Compound name

1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4,6-dinitro-3-N-phenylbenzene-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]+	472.16493	211.2
[M+Na]+	494.14687	210.7
[M-H]-	470.15037	221.3
[M+NH4]+	489.19147	216.5
[M+K]+	510.12081	199.2
[M+H-H2O]+	454.15491	208.6
[M+HCOO]-	516.15585	232.5
[M+CH3COO]-	530.17150	232.6
[M+Na-2H]-	492.13232	216.1
[M]+	471.15710	211.0
[M]-	471.15820	211.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.16493

211.2

[M+Na]+

494.14687

210.7

[M-H]-

470.15037

221.3

[M+NH4]+

489.19147

216.5

[M+K]+

510.12081

199.2

[M+H-H2O]+

454.15491

208.6

[M+HCOO]-

516.15585

232.5

[M+CH3COO]-

530.17150

232.6

[M+Na-2H]-

492.13232

216.1

[M]+

471.15710

211.0

[M]-

471.15820

211.0

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

Brn 5840026

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe