CID 65397113

Propan-2-yl 5-(chlorosulfonyl)-2-methylbenzoate

Structural Information

Molecular Formula
C11H13ClO4S
SMILES
CC1=C(C=C(C=C1)S(=O)(=O)Cl)C(=O)OC(C)C
InChI
InChI=1S/C11H13ClO4S/c1-7(2)16-11(13)10-6-9(17(12,14)15)5-4-8(10)3/h4-7H,1-3H3
InChIKey
VVNXCCKCBNTZEG-UHFFFAOYSA-N
Compound name
propan-2-yl 5-chlorosulfonyl-2-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.0223 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.029576 153.6
[M+Na]+ 299.011518 163.0
[M-H]- 275.015024 158.3
[M+NH4]+ 294.056123 171.6
[M+K]+ 314.985458 159.6
[M+H-H2O]+ 259.019560 149.3
[M+HCOO]- 321.020501 165.7
[M+CH3COO]- 335.036151 194.2
[M+Na-2H]- 296.996966 155.0
[M]+ 276.02175142 161.1
[M]- 276.02284858 161.1
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

No patent data available for this compound.