CID 38436

2,2'-dithiobis(n-(p-tert-butylthio)phenethylacetamidine) dihydrochloride

Structural Information

Molecular Formula
C28H42N4S4
SMILES
CC(C)(C)SC1=CC=C(C=C1)CCN=C(CSSCC(=NCCC2=CC=C(C=C2)SC(C)(C)C)N)N
InChI
InChI=1S/C28H42N4S4/c1-27(2,3)35-23-11-7-21(8-12-23)15-17-31-25(29)19-33-34-20-26(30)32-18-16-22-9-13-24(14-10-22)36-28(4,5)6/h7-14H,15-20H2,1-6H3,(H2,29,31)(H2,30,32)
InChIKey
WVPCASXEVDXPHL-UHFFFAOYSA-N
Compound name
2-[[2-amino-2-[2-(4-tert-butylsulfanylphenyl)ethylimino]ethyl]disulfanyl]-N'-[2-(4-tert-butylsulfanylphenyl)ethyl]ethanimidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.22925 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.23653 229.1
[M+Na]+ 585.21847 228.5
[M-H]- 561.22197 230.1
[M+NH4]+ 580.26307 232.8
[M+K]+ 601.19241 215.8
[M+H-H2O]+ 545.22651 218.0
[M+HCOO]- 607.22745 226.2
[M+CH3COO]- 621.24310 260.1
[M+Na-2H]- 583.20392 228.7
[M]+ 562.22870 227.5
[M]- 562.22980 227.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.