CID 6639

2-chloroethyl p-toluenesulfonate

Structural Information

Molecular Formula
C9H11ClO3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCCl
InChI
InChI=1S/C9H11ClO3S/c1-8-2-4-9(5-3-8)14(11,12)13-7-6-10/h2-5H,6-7H2,1H3
InChIKey
ZXNMIUJDTOMBPV-UHFFFAOYSA-N
Compound name
2-chloroethyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

781
Patents

234.01175 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.01903 145.1
[M+Na]+ 257.00097 154.9
[M-H]- 233.00447 149.5
[M+NH4]+ 252.04557 164.7
[M+K]+ 272.97491 150.9
[M+H-H2O]+ 217.00901 140.7
[M+HCOO]- 279.00995 159.4
[M+CH3COO]- 293.02560 184.9
[M+Na-2H]- 254.98642 149.7
[M]+ 234.01120 151.9
[M]- 234.01230 151.9
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