CID 18629022

Methyl 4-(chlorosulfonyl)-3-methylbenzoate

Structural Information

Molecular Formula

C₉H₉ClO₄S

SMILES

CC1=C(C=CC(=C1)C(=O)OC)S(=O)(=O)Cl

InChI

InChI=1S/C9H9ClO4S/c1-6-5-7(9(11)14-2)3-4-8(6)15(10,12)13/h3-5H,1-2H3

InChIKey

GESFZPOWQXMAKN-UHFFFAOYSA-N

Compound name

methyl 4-chlorosulfonyl-3-methylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 247.99101 Da
Monoisotopic Mass: 2.2
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]+	248.99829	150.4
[M+Na]+	270.98023	162.7
[M+NH4]+	266.02483	157.6
[M+K]+	286.95417	155.9
[M-H]-	246.98373	150.4
[M+Na-2H]-	268.96568	155.2
[M]+	247.99046	152.8
[M]-	247.99156	152.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe