CID 480041

S-ethyl p-toluenethiosulfonate

Structural Information

Molecular Formula
C9H12O2S2
SMILES
CCSS(=O)(=O)C1=CC=C(C=C1)C
InChI
InChI=1S/C9H12O2S2/c1-3-12-13(10,11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
InChIKey
ZHDRHFQEQCTJNX-UHFFFAOYSA-N
Compound name
1-ethylsulfanylsulfonyl-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

61
Patents

216.02788 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.03516 143.2
[M+Na]+ 239.01710 152.3
[M-H]- 215.02060 147.1
[M+NH4]+ 234.06170 162.6
[M+K]+ 254.99104 147.9
[M+H-H2O]+ 199.02514 137.7
[M+HCOO]- 261.02608 155.9
[M+CH3COO]- 275.04173 183.9
[M+Na-2H]- 237.00255 145.7
[M]+ 216.02733 147.2
[M]- 216.02843 147.2
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

patents stripe