CID 20671423

Methyl 2-(chlorosulfonyl)-4-methylbenzoate

Structural Information

Molecular Formula
C9H9ClO4S
SMILES
CC1=CC(=C(C=C1)C(=O)OC)S(=O)(=O)Cl
InChI
InChI=1S/C9H9ClO4S/c1-6-3-4-7(9(11)14-2)8(5-6)15(10,12)13/h3-5H,1-2H3
InChIKey
DVIBSXMENIYDQQ-UHFFFAOYSA-N
Compound name
methyl 2-chlorosulfonyl-4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

247.99101 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.998286 145.6
[M+Na]+ 270.980228 156.1
[M-H]- 246.983734 150.6
[M+NH4]+ 266.024833 164.7
[M+K]+ 286.954168 152.7
[M+H-H2O]+ 230.988270 141.5
[M+HCOO]- 292.989211 159.3
[M+CH3COO]- 307.004861 187.4
[M+Na-2H]- 268.965676 148.9
[M]+ 247.99046142 152.9
[M]- 247.99155858 152.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe