CID 22058848

1,6-bis((dibenzylthiocarbamoyl)disulfanyl)hexane

Structural Information

Molecular Formula
C36H40N2S6
SMILES
C1=CC=C(C=C1)CN(CC2=CC=CC=C2)C(=S)SSCCCCCCSSC(=S)N(CC3=CC=CC=C3)CC4=CC=CC=C4
InChI
InChI=1S/C36H40N2S6/c39-35(37(27-31-17-7-3-8-18-31)28-32-19-9-4-10-20-32)43-41-25-15-1-2-16-26-42-44-36(40)38(29-33-21-11-5-12-22-33)30-34-23-13-6-14-24-34/h3-14,17-24H,1-2,15-16,25-30H2
InChIKey
ZEUAKOUTLQUQDN-UHFFFAOYSA-N
Compound name
6-(dibenzylcarbamothioyldisulfanyl)hexylsulfanyl N,N-dibenzylcarbamodithioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2172
Patents

692.15155 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.15883 254.9
[M+Na]+ 715.14077 254.9
[M-H]- 691.14427 257.0
[M+NH4]+ 710.18537 253.4
[M+K]+ 731.11471 237.0
[M+H-H2O]+ 675.14881 244.7
[M+HCOO]- 737.14975 243.7
[M+CH3COO]- 751.16540 252.4
[M+Na-2H]- 713.12622 258.3
[M]+ 692.15100 246.3
[M]- 692.15210 246.3
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

patents stripe