CID 206714

28519-35-9

Structural Information

Molecular Formula
C21H36O2S2
SMILES
CCCCCCCCCCCCC(C)SS(=O)(=O)C1=CC=C(C=C1)C
InChI
InChI=1S/C21H36O2S2/c1-4-5-6-7-8-9-10-11-12-13-14-20(3)24-25(22,23)21-17-15-19(2)16-18-21/h15-18,20H,4-14H2,1-3H3
InChIKey
XYDSEIIGBMLUGX-UHFFFAOYSA-N
Compound name
1-methyl-4-tetradecan-2-ylsulfanylsulfonylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.21567 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.22295 193.7
[M+Na]+ 407.20489 197.0
[M-H]- 383.20839 195.1
[M+NH4]+ 402.24949 206.2
[M+K]+ 423.17883 190.4
[M+H-H2O]+ 367.21293 185.8
[M+HCOO]- 429.21387 201.5
[M+CH3COO]- 443.22952 219.7
[M+Na-2H]- 405.19034 189.9
[M]+ 384.21512 201.2
[M]- 384.21622 201.2
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.