CID 3667622

Ethyl 4-(chlorosulfonyl)benzoate

Structural Information

Molecular Formula
C9H9ClO4S
SMILES
CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)Cl
InChI
InChI=1S/C9H9ClO4S/c1-2-14-9(11)7-3-5-8(6-4-7)15(10,12)13/h3-6H,2H2,1H3
InChIKey
MRNJSMNKWNPSDN-UHFFFAOYSA-N
Compound name
ethyl 4-chlorosulfonylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

135
Patents

247.99101 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.99829 146.7
[M+Na]+ 270.98023 156.4
[M-H]- 246.98373 151.3
[M+NH4]+ 266.02483 165.6
[M+K]+ 286.95417 152.9
[M+H-H2O]+ 230.98827 142.4
[M+HCOO]- 292.98921 160.5
[M+CH3COO]- 307.00486 186.2
[M+Na-2H]- 268.96568 150.6
[M]+ 247.99046 153.6
[M]- 247.99156 153.6
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