CID 3033889

Ranitidine s-oxide

Structural Information

Molecular Formula
C13H22N4O4S
SMILES
CN/C(=C\[N+](=O)[O-])/NCCS(=O)CC1=CC=C(O1)CN(C)C
InChI
InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
InChIKey
SKHXRNHSZTXSLP-UKTHLTGXSA-N
Compound name
(E)-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfinyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

4
References

3
Patents

330.13617 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.14345 177.9
[M+Na]+ 353.12539 179.8
[M-H]- 329.12889 182.6
[M+NH4]+ 348.16999 190.9
[M+K]+ 369.09933 174.9
[M+H-H2O]+ 313.13343 173.9
[M+HCOO]- 375.13437 198.4
[M+CH3COO]- 389.15002 210.7
[M+Na-2H]- 351.11084 179.5
[M]+ 330.13562 179.6
[M]- 330.13672 179.6
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