CID 3033888

Ranitidine n-oxide

Structural Information

Molecular Formula
C13H22N4O4S
SMILES
CN/C(=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/b13-8+
InChIKey
DFJVUWAHTQPQCV-MDWZMJQESA-N
Compound name
N,N-dimethyl-1-[5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methanamine oxide
Related CIDs

2D Structure

compound 2d structure
5
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 187.5
[M+Na]+ 353.12539 191.9
[M+NH4]+ 348.16999 194.9
[M+K]+ 369.09933 199.5
[M-H]- 329.12889 182.4
[M+Na-2H]- 351.11084 183.3
[M]+ 330.13562 188.3
[M]- 330.13672 188.3
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