CID 52362

Carbamic acid, bis(diphenyldithio-, butynylene ester

Structural Information

Molecular Formula
C30H24N2S4
SMILES
C1=CC=C(C=C1)N(C2=CC=CC=C2)C(=S)SCC#CCSC(=S)N(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C30H24N2S4/c33-29(31(25-15-5-1-6-16-25)26-17-7-2-8-18-26)35-23-13-14-24-36-30(34)32(27-19-9-3-10-20-27)28-21-11-4-12-22-28/h1-12,15-22H,23-24H2
InChIKey
KRJJRCBJAVJIHL-UHFFFAOYSA-N
Compound name
4-(diphenylcarbamothioylsulfanyl)but-2-ynyl N,N-diphenylcarbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.0822 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.08948 188.4
[M+Na]+ 563.07142 200.2
[M+NH4]+ 558.11602 194.2
[M+K]+ 579.04536 184.2
[M-H]- 539.07492 190.8
[M+Na-2H]- 561.05687 198.1
[M]+ 540.08165 191.8
[M]- 540.08275 191.8
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.