CID 11529881

2-(2-methoxyethoxy)ethyl 2-(chlorosulfonyl)benzoate

Structural Information

Molecular Formula
C12H15ClO6S
SMILES
COCCOCCOC(=O)C1=CC=CC=C1S(=O)(=O)Cl
InChI
InChI=1S/C12H15ClO6S/c1-17-6-7-18-8-9-19-12(14)10-4-2-3-5-11(10)20(13,15)16/h2-5H,6-9H2,1H3
InChIKey
TVQUWKKLSJIKOI-UHFFFAOYSA-N
Compound name
2-(2-methoxyethoxy)ethyl 2-chlorosulfonylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

322.0278 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.03508 165.8
[M+Na]+ 345.01702 173.6
[M-H]- 321.02052 169.7
[M+NH4]+ 340.06162 181.3
[M+K]+ 360.99096 170.6
[M+H-H2O]+ 305.02506 160.4
[M+HCOO]- 367.02600 179.0
[M+CH3COO]- 381.04165 199.3
[M+Na-2H]- 343.00247 168.7
[M]+ 322.02725 176.6
[M]- 322.02835 176.6
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