CID 97461

S-decyl p-toluenethiosulfonate

Structural Information

Molecular Formula
C17H28O2S2
SMILES
CCCCCCCCCCSS(=O)(=O)C1=CC=C(C=C1)C
InChI
InChI=1S/C17H28O2S2/c1-3-4-5-6-7-8-9-10-15-20-21(18,19)17-13-11-16(2)12-14-17/h11-14H,3-10,15H2,1-2H3
InChIKey
BJWRHSVAOWXOSZ-UHFFFAOYSA-N
Compound name
1-decylsulfanylsulfonyl-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.15308 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.16036 177.1
[M+Na]+ 351.14230 182.6
[M-H]- 327.14580 179.3
[M+NH4]+ 346.18690 192.0
[M+K]+ 367.11624 176.4
[M+H-H2O]+ 311.15034 170.0
[M+HCOO]- 373.15128 187.3
[M+CH3COO]- 387.16693 207.4
[M+Na-2H]- 349.12775 176.0
[M]+ 328.15253 183.8
[M]- 328.15363 183.8
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.