CID 3072512

Brn 5838245

Structural Information

Molecular Formula
C19H26N6O5S
SMILES
CC(=NNC1=C(C=C(C(=C1)NCCSCC2=CC=C(O2)CN(C)C)[N+](=O)[O-])[N+](=O)[O-])C
InChI
InChI=1S/C19H26N6O5S/c1-13(2)21-22-17-9-16(18(24(26)27)10-19(17)25(28)29)20-7-8-31-12-15-6-5-14(30-15)11-23(3)4/h5-6,9-10,20,22H,7-8,11-12H2,1-4H3
InChIKey
FXEKYXNHJDVDPK-UHFFFAOYSA-N
Compound name
1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4,6-dinitro-3-N-(propan-2-ylideneamino)benzene-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

450.16855 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.17583 212.3
[M+Na]+ 473.15777 216.4
[M+NH4]+ 468.20237 219.4
[M+K]+ 489.13171 222.9
[M-H]- 449.16127 207.8
[M+Na-2H]- 471.14322 206.2
[M]+ 450.16800 213.2
[M]- 450.16910 213.2
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.