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]+ 229.05290 145.0
[M+Na]+ 251.03484 154.4
[M-H]- 227.03834 149.6
[M+NH4]+ 246.07944 164.0
[M+K]+ 267.00878 152.5
[M+H-H2O]+ 211.04288 139.7
[M+HCOO]- 273.04382 162.8
[M+CH3COO]- 287.05947 186.6
[M+Na-2H]- 249.02029 148.0
[M]+ 228.04507 150.7
[M]- 228.04617 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