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

2
Annotation Hits: 2
References: 18
Patents: 300.1256 Da
Monoisotopic Mass: -0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	301.132876	167.9
[M+Na]+	323.114818	170.4
[M-H]-	299.118324	171.2
[M+NH4]+	318.159423	181.7
[M+K]+	339.088758	163.9
[M+H-H2O]+	283.122860	164.2
[M+HCOO]-	345.123801	189.0
[M+CH3COO]-	359.139451	202.5
[M+Na-2H]-	321.100266	171.5
[M]+	300.12505142	168.1
[M]-	300.12614858	168.1

Literature stripe

literature stripe

Patent stripe

patents stripe