CID 77174645

Methyl 2-methyl-3-(methylsulfonyl)benzoate

Structural Information

Molecular Formula
C10H12O4S
SMILES
CC1=C(C=CC=C1S(=O)(=O)C)C(=O)OC
InChI
InChI=1S/C10H12O4S/c1-7-8(10(11)14-2)5-4-6-9(7)15(3,12)13/h4-6H,1-3H3
InChIKey
XHFQPCDSXMVFMZ-UHFFFAOYSA-N
Compound name
methyl 2-methyl-3-methylsulfonylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

228.04562 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.052896 145.0
[M+Na]+ 251.034838 154.4
[M-H]- 227.038344 149.6
[M+NH4]+ 246.079443 164.0
[M+K]+ 267.008778 152.5
[M+H-H2O]+ 211.042880 139.7
[M+HCOO]- 273.043821 162.8
[M+CH3COO]- 287.059471 186.6
[M+Na-2H]- 249.020286 148.0
[M]+ 228.04507142 150.7
[M]- 228.04616858 150.7
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