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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	229.05290	148.7
[M+Na]+	251.03484	160.1
[M+NH4]+	246.07944	155.6
[M+K]+	267.00878	154.0
[M-H]-	227.03834	148.7
[M+Na-2H]-	249.02029	153.2
[M]+	228.04507	150.7
[M]-	228.04617	150.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe