CID 495250

Nsc646929

Structural Information

Molecular Formula
C20H24O2S4
SMILES
C1CSC(SC1)C2C(CCC2=C3SCCCS3)OC(=O)C4=CC=CC=C4
InChI
InChI=1S/C20H24O2S4/c21-18(14-6-2-1-3-7-14)22-16-9-8-15(19-23-10-4-11-24-19)17(16)20-25-12-5-13-26-20/h1-3,6-7,16-17,20H,4-5,8-13H2
InChIKey
IKAVUAHDVXBPDC-UHFFFAOYSA-N
Compound name
[2-(1,3-dithian-2-yl)-3-(1,3-dithian-2-ylidene)cyclopentyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.06592 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.07320 197.2
[M+Na]+ 447.05514 199.7
[M-H]- 423.05864 204.1
[M+NH4]+ 442.09974 208.4
[M+K]+ 463.02908 191.0
[M+H-H2O]+ 407.06318 191.8
[M+HCOO]- 469.06412 191.8
[M+CH3COO]- 483.07977 202.2
[M+Na-2H]- 445.04059 192.5
[M]+ 424.06537 187.7
[M]- 424.06647 187.7
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.