CID 5351357

Nsc624158

Structural Information

Molecular Formula
C18H20O4S4
SMILES
CC1=CC=C(C=C1)S(=O)(=O)SC/C=C/CSS(=O)(=O)C2=CC=C(C=C2)C
InChI
InChI=1S/C18H20O4S4/c1-15-5-9-17(10-6-15)25(19,20)23-13-3-4-14-24-26(21,22)18-11-7-16(2)8-12-18/h3-12H,13-14H2,1-2H3/b4-3+
InChIKey
MMBKGPMCUOXQRM-ONEGZZNKSA-N
Compound name
1-methyl-4-[(E)-4-(4-methylphenyl)sulfonylsulfanylbut-2-enyl]sulfanylsulfonylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

428.02444 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.03172 202.3
[M+Na]+ 451.01366 208.8
[M-H]- 427.01716 205.1
[M+NH4]+ 446.05826 211.4
[M+K]+ 466.98760 197.1
[M+H-H2O]+ 411.02170 194.3
[M+HCOO]- 473.02264 201.7
[M+CH3COO]- 487.03829 218.4
[M+Na-2H]- 448.99911 203.7
[M]+ 428.02389 203.4
[M]- 428.02499 203.4
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.