CID 9810426

1,1-ethanediamine, n-[2-[[[5-[(dimethylamino)methyl]-2-furanyl]methyl]thio]ethyl]-n'-methyl-2-nitro-

Structural Information

Molecular Formula
C13H24N4O3S
SMILES
CNC(C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C
InChI
InChI=1S/C13H24N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,13-15H,6-10H2,1-3H3
InChIKey
LARJDTRRRDBHNV-UHFFFAOYSA-N
Compound name
1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethane-1,1-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

65
Patents

316.15692 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.164196 174.8
[M+Na]+ 339.146138 176.7
[M-H]- 315.149644 179.4
[M+NH4]+ 334.190743 188.7
[M+K]+ 355.120078 172.0
[M+H-H2O]+ 299.154180 170.7
[M+HCOO]- 361.155121 195.8
[M+CH3COO]- 375.170771 210.4
[M+Na-2H]- 337.131586 177.2
[M]+ 316.15637142 177.4
[M]- 316.15746858 177.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe