CID 100996256

Ns00000891

Structural Information

Molecular Formula
C13H24N4O4S
SMILES
CNC(C[N+](=O)[O-])NCCS(=O)CC1=CC=C(O1)CN(C)C
InChI
InChI=1S/C13H24N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,13-15H,6-10H2,1-3H3
InChIKey
RXWSGEDBSFUIAV-UHFFFAOYSA-N
Compound name
1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfinyl]ethyl]-1-N-methyl-2-nitroethane-1,1-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.15182 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.159096 178.2
[M+Na]+ 355.141038 179.7
[M-H]- 331.144544 182.8
[M+NH4]+ 350.185643 191.1
[M+K]+ 371.114978 175.4
[M+H-H2O]+ 315.149080 174.1
[M+HCOO]- 377.150021 198.5
[M+CH3COO]- 391.165671 212.4
[M+Na-2H]- 353.126486 179.8
[M]+ 332.15127142 180.7
[M]- 332.15236858 180.7
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

No patent data available for this compound.