PubChemLite - Brn 5838753 (C20H30N6O5S)

Structural Information

Molecular Formula

SMILES

CN(C)CCNC1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCCSCC2=CC=C(O2)CN(C)C

InChI

InChI=1S/C20H30N6O5S/c1-23(2)9-7-21-17-11-18(20(26(29)30)12-19(17)25(27)28)22-8-10-32-14-16-6-5-15(31-16)13-24(3)4/h5-6,11-12,21-22H,7-10,13-14H2,1-4H3

InChIKey

LFSPBUWIBYIALD-UHFFFAOYSA-N

Compound name

1-N-[2-(dimethylamino)ethyl]-3-N-[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]+	467.20711	211.7
[M+Na]+	489.18905	210.4
[M-H]-	465.19255	219.8
[M+NH4]+	484.23365	218.0
[M+K]+	505.16299	200.9
[M+H-H2O]+	449.19709	209.3
[M+HCOO]-	511.19803	233.5
[M+CH3COO]-	525.21368	238.4
[M+Na-2H]-	487.17450	215.4
[M]+	466.19928	213.3
[M]-	466.20038	213.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.20711

211.7

[M+Na]+

489.18905

210.4

[M-H]-

465.19255

219.8

[M+NH4]+

484.23365

218.0

[M+K]+

505.16299

200.9

[M+H-H2O]+

449.19709

209.3

[M+HCOO]-

511.19803

233.5

[M+CH3COO]-

525.21368

238.4

[M+Na-2H]-

487.17450

215.4

[M]+

466.19928

213.3

[M]-

466.20038

213.3

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

Brn 5838753

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe