CID 3378603

Bis(phenylacetyl) disulfide

Structural Information

Molecular Formula
C16H14O2S2
SMILES
C1=CC=C(C=C1)CC(=O)SSC(=O)CC2=CC=CC=C2
InChI
InChI=1S/C16H14O2S2/c17-15(11-13-7-3-1-4-8-13)19-20-16(18)12-14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKey
IXGZXXBJSZISOO-UHFFFAOYSA-N
Compound name
S-(2-phenylacetyl)sulfanyl 2-phenylethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

2486
Patents

302.04352 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.05080 167.5
[M+Na]+ 325.03274 173.8
[M-H]- 301.03624 173.4
[M+NH4]+ 320.07734 182.8
[M+K]+ 341.00668 167.9
[M+H-H2O]+ 285.04078 160.1
[M+HCOO]- 347.04172 179.4
[M+CH3COO]- 361.05737 198.3
[M+Na-2H]- 323.01819 167.6
[M]+ 302.04297 170.3
[M]- 302.04407 170.3
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