CID 123530

1-(chloromethyl)-4-methanesulfonylbenzene

Structural Information

Molecular Formula
C8H9ClO2S
SMILES
CS(=O)(=O)C1=CC=C(C=C1)CCl
InChI
InChI=1S/C8H9ClO2S/c1-12(10,11)8-4-2-7(6-9)3-5-8/h2-5H,6H2,1H3
InChIKey
LXPRVXKHIXWBJZ-UHFFFAOYSA-N
Compound name
1-(chloromethyl)-4-methylsulfonylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

600
Patents

204.00117 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.00845 137.3
[M+Na]+ 226.99039 147.7
[M-H]- 202.99389 141.9
[M+NH4]+ 222.03499 158.1
[M+K]+ 242.96433 143.4
[M+H-H2O]+ 186.99843 133.3
[M+HCOO]- 248.99937 151.7
[M+CH3COO]- 263.01502 179.8
[M+Na-2H]- 224.97584 142.2
[M]+ 204.00062 142.2
[M]- 204.00172 142.2
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