CID 62985

Ranitidine-n-oxide

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

3
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

No patent data available for this compound.