CID 43436738

Methyl 3-(chlorosulfonyl)-5-methylbenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

247.99101 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.99829 145.6
[M+Na]+ 270.98023 156.1
[M-H]- 246.98373 150.6
[M+NH4]+ 266.02483 164.7
[M+K]+ 286.95417 152.7
[M+H-H2O]+ 230.98827 141.5
[M+HCOO]- 292.98921 159.3
[M+CH3COO]- 307.00486 187.4
[M+Na-2H]- 268.96568 148.9
[M]+ 247.99046 152.9
[M]- 247.99156 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