CID 6638

Ethyl p-toluenesulfonate

Structural Information

Molecular Formula
C9H12O3S
SMILES
CCOS(=O)(=O)C1=CC=C(C=C1)C
InChI
InChI=1S/C9H12O3S/c1-3-12-13(10,11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
InChIKey
VRZVPALEJCLXPR-UHFFFAOYSA-N
Compound name
ethyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

7
References

8639
Patents

200.05072 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.057996 139.6
[M+Na]+ 223.039938 148.8
[M-H]- 199.043444 143.9
[M+NH4]+ 218.084543 159.6
[M+K]+ 239.013878 146.6
[M+H-H2O]+ 183.047980 134.2
[M+HCOO]- 245.048921 158.4
[M+CH3COO]- 259.064571 181.0
[M+Na-2H]- 221.025386 144.5
[M]+ 200.05017142 144.5
[M]- 200.05126858 144.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe