CID 3072509

Brn 5841153

Structural Information

Molecular Formula
C22H26N6O5S
SMILES
CN(C)CC1=CC=C(O1)CSCCNC2=CC(=C(C=C2[N+](=O)[O-])[N+](=O)[O-])NCC3=CN=CC=C3
InChI
InChI=1S/C22H26N6O5S/c1-26(2)14-17-5-6-18(33-17)15-34-9-8-24-19-10-20(25-13-16-4-3-7-23-12-16)22(28(31)32)11-21(19)27(29)30/h3-7,10-12,24-25H,8-9,13-15H2,1-2H3
InChIKey
NMIVJPRSJCLQCG-UHFFFAOYSA-N
Compound name
1-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4,6-dinitro-3-N-(pyridin-3-ylmethyl)benzene-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

486.16855 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.17583 212.9
[M+Na]+ 509.15777 223.0
[M+NH4]+ 504.20237 217.5
[M+K]+ 525.13171 222.0
[M-H]- 485.16127 222.2
[M+Na-2H]- 507.14322 218.8
[M]+ 486.16800 216.8
[M]- 486.16910 216.8
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.