CID 10380064

Desmethyl ranitidine

Structural Information

Molecular Formula
C12H20N4O3S
SMILES
CNCC1=CC=C(O1)CSCCN/C(=C/[N+](=O)[O-])/NC
InChI
InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3/b12-8+
InChIKey
WZLBVRXZNDXPPW-XYOKQWHBSA-N
Compound name
(E)-1-N-methyl-1-N'-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

12
Patents

300.1256 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.13288 168.2
[M+Na]+ 323.11482 174.3
[M+NH4]+ 318.15942 173.8
[M+K]+ 339.08876 172.3
[M-H]- 299.11832 171.9
[M+Na-2H]- 321.10027 169.9
[M]+ 300.12505 169.9
[M]- 300.12615 169.9
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