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 243.2
[M+Na]+ 563.07142 250.1
[M-H]- 539.07492 250.4
[M+NH4]+ 558.11602 248.0
[M+K]+ 579.04536 237.0
[M+H-H2O]+ 523.07946 228.9
[M+HCOO]- 585.08040 240.1
[M+CH3COO]- 599.09605 245.3
[M+Na-2H]- 561.05687 241.5
[M]+ 540.08165 235.7
[M]- 540.08275 235.7
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.