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]+ 277.02958 153.6
[M+Na]+ 299.01152 163.0
[M-H]- 275.01502 158.3
[M+NH4]+ 294.05612 171.6
[M+K]+ 314.98546 159.6
[M+H-H2O]+ 259.01956 149.3
[M+HCOO]- 321.02050 165.7
[M+CH3COO]- 335.03615 194.2
[M+Na-2H]- 296.99697 155.0
[M]+ 276.02175 161.1
[M]- 276.02285 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.