CID 163116

Desmethylranitidine

Structural Information

Molecular Formula
C12H20N4O3S
SMILES
CNCC1=CC=C(O1)CSCCNC(=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
InChIKey
WZLBVRXZNDXPPW-UHFFFAOYSA-N
Compound name
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

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 167.9
[M+Na]+ 323.11482 170.4
[M-H]- 299.11832 171.2
[M+NH4]+ 318.15942 181.7
[M+K]+ 339.08876 163.9
[M+H-H2O]+ 283.12286 164.2
[M+HCOO]- 345.12380 189.0
[M+CH3COO]- 359.13945 202.5
[M+Na-2H]- 321.10027 171.5
[M]+ 300.12505 168.1
[M]- 300.12615 168.1
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