CID 50287

Tiotidine

Structural Information

Molecular Formula
C10H16N8S2
SMILES
CN=C(NCCSCC1=CSC(=N1)N=C(N)N)NC#N
InChI
InChI=1S/C10H16N8S2/c1-14-9(16-6-11)15-2-3-19-4-7-5-20-10(17-7)18-8(12)13/h5H,2-4H2,1H3,(H2,14,15,16)(H4,12,13,17,18)
InChIKey
YDDXVAXDYKBWDX-UHFFFAOYSA-N
Compound name
1-cyano-3-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-methylguanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

137
References

1880
Patents

312.09393 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.10121 172.5
[M+Na]+ 335.08315 177.6
[M-H]- 311.08665 175.2
[M+NH4]+ 330.12775 185.1
[M+K]+ 351.05709 175.5
[M+H-H2O]+ 295.09119 156.3
[M+HCOO]- 357.09213 185.9
[M+CH3COO]- 371.10778 227.1
[M+Na-2H]- 333.06860 172.4
[M]+ 312.09338 166.1
[M]- 312.09448 166.1
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