CID 62985

73857-20-2

Structural Information

Molecular Formula
C13H22N4O4S
SMILES
CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)C[N+](C)(C)[O-]
InChI
InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3
InChIKey
DFJVUWAHTQPQCV-UHFFFAOYSA-N
Compound name
N,N-dimethyl-1-[5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

6
References

2
Patents

330.13617 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.14345 175.6
[M+Na]+ 353.12539 177.2
[M-H]- 329.12889 178.7
[M+NH4]+ 348.16999 187.6
[M+K]+ 369.09933 166.3
[M+H-H2O]+ 313.13343 176.9
[M+HCOO]- 375.13437 194.7
[M+CH3COO]- 389.15002 200.8
[M+Na-2H]- 351.11084 182.5
[M]+ 330.13562 173.7
[M]- 330.13672 173.7
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

patents stripe