CID 13359055

Famotidine dimer

Structural Information

Molecular Formula
C16H23N11O2S5
SMILES
C1=C(N=C(S1)N=C(N)N)CSCCC2=NS(=O)(=O)N=C(N2)CCSCC3=CSC(=N3)N=C(N)N
InChI
InChI=1S/C16H23N11O2S5/c17-13(18)24-15-21-9(7-32-15)5-30-3-1-11-23-12(27-34(28,29)26-11)2-4-31-6-10-8-33-16(22-10)25-14(19)20/h7-8H,1-6H2,(H,23,26,27)(H4,17,18,21,24)(H4,19,20,22,25)
InChIKey
NRRXZFHNRLQONH-UHFFFAOYSA-N
Compound name
2-[4-[2-[5-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1,1-dioxo-4H-1,2,4,6-thiatriazin-3-yl]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

561.06396 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.07124 198.2
[M+Na]+ 584.05318 205.1
[M-H]- 560.05668 197.2
[M+NH4]+ 579.09778 200.4
[M+K]+ 600.02712 190.8
[M+H-H2O]+ 544.06122 193.7
[M+HCOO]- 606.06216 195.2
[M+CH3COO]- 620.07781 201.0
[M+Na-2H]- 582.03863 205.3
[M]+ 561.06341 192.5
[M]- 561.06451 192.5
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