CID 13121939

N-desmethylnizatidine

Structural Information

Molecular Formula
C11H19N5O2S2
SMILES
CNCC1=NC(=CS1)CSCCN/C(=C/[N+](=O)[O-])/NC
InChI
InChI=1S/C11H19N5O2S2/c1-12-5-11-15-9(8-20-11)7-19-4-3-14-10(13-2)6-16(17)18/h6,8,12-14H,3-5,7H2,1-2H3/b10-6+
InChIKey
QDLSRAPBCBFIQC-UXBLZVDNSA-N
Compound name
(E)-1-N-methyl-1-N'-[2-[[2-(methylaminomethyl)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

7
Patents

317.09802 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.10530 164.0
[M+Na]+ 340.08724 166.8
[M-H]- 316.09074 165.0
[M+NH4]+ 335.13184 177.2
[M+K]+ 356.06118 157.5
[M+H-H2O]+ 300.09528 159.7
[M+HCOO]- 362.09622 178.8
[M+CH3COO]- 376.11187 204.3
[M+Na-2H]- 338.07269 166.5
[M]+ 317.09747 162.6
[M]- 317.09857 162.6
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