CID 58159341

1150308-13-6

Structural Information

Molecular Formula
C17H16O2S2
SMILES
CCOC(=O)C(C1=CC=CC=C1)SC(=S)C2=CC=CC=C2
InChI
InChI=1S/C17H16O2S2/c1-2-19-16(18)15(13-9-5-3-6-10-13)21-17(20)14-11-7-4-8-12-14/h3-12,15H,2H2,1H3
InChIKey
SQKNCNYHCGWDEX-UHFFFAOYSA-N
Compound name
ethyl 2-(benzenecarbonothioylsulfanyl)-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

120
Patents

316.05917 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.06645 171.5
[M+Na]+ 339.04839 176.8
[M-H]- 315.05189 177.2
[M+NH4]+ 334.09299 186.0
[M+K]+ 355.02233 171.2
[M+H-H2O]+ 299.05643 164.0
[M+HCOO]- 361.05737 181.9
[M+CH3COO]- 375.07302 202.7
[M+Na-2H]- 337.03384 170.3
[M]+ 316.05862 174.1
[M]- 316.05972 174.1
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