CID 220814

2,4-dichlorophenyl para-toluenesulfonate

Structural Information

Molecular Formula
C13H10Cl2O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)Cl)Cl
InChI
InChI=1S/C13H10Cl2O3S/c1-9-2-5-11(6-3-9)19(16,17)18-13-7-4-10(14)8-12(13)15/h2-8H,1H3
InChIKey
JVULAOJMCZFRSC-UHFFFAOYSA-N
Compound name
(2,4-dichlorophenyl) 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

315.97278 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.98006 162.4
[M+Na]+ 338.96200 173.9
[M-H]- 314.96550 170.0
[M+NH4]+ 334.00660 179.3
[M+K]+ 354.93594 167.7
[M+H-H2O]+ 298.97004 157.7
[M+HCOO]- 360.97098 172.0
[M+CH3COO]- 374.98663 199.3
[M+Na-2H]- 336.94745 165.8
[M]+ 315.97223 170.2
[M]- 315.97333 170.2
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