CID 116334

64039-24-3

Structural Information

Molecular Formula
C13H20N4S2
SMILES
CC1=CC(=C(C(=C1CSC(=N)N)C)CSC(=N)N)C
InChI
InChI=1S/C13H20N4S2/c1-7-4-8(2)11(6-19-13(16)17)9(3)10(7)5-18-12(14)15/h4H,5-6H2,1-3H3,(H3,14,15)(H3,16,17)
InChIKey
JTFHJACDFMAMNL-UHFFFAOYSA-N
Compound name
[3-(carbamimidoylsulfanylmethyl)-2,4,6-trimethylphenyl]methyl carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

5
Patents

296.11295 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.12023 165.8
[M+Na]+ 319.10217 171.1
[M-H]- 295.10567 167.5
[M+NH4]+ 314.14677 180.2
[M+K]+ 335.07611 163.9
[M+H-H2O]+ 279.11021 158.0
[M+HCOO]- 341.11115 177.6
[M+CH3COO]- 355.12680 213.9
[M+Na-2H]- 317.08762 162.2
[M]+ 296.11240 163.2
[M]- 296.11350 163.2
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