CID 3071771

Brn 5369860

Structural Information

Molecular Formula
C26H36N6O6S2
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

compound 2d structure
1
Annotation Hits

1
References

0
Patents

592.21375 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.22103 236.6
[M+Na]+ 615.20297 239.8
[M+NH4]+ 610.24757 242.9
[M+K]+ 631.17691 244.5
[M-H]- 591.20647 249.2
[M+Na-2H]- 613.18842 242.5
[M]+ 592.21320 237.3
[M]- 592.21430 237.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.