CID 12458761

68978-27-8

Structural Information

Molecular Formula

C₈H₉ClO₃S

SMILES

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

InChI

InChI=1S/C8H9ClO3S/c1-6-5-7(12-2)3-4-8(6)13(9,10)11/h3-5H,1-2H3

InChIKey

ORRJJCXQZGXRPU-UHFFFAOYSA-N

Compound name

4-methoxy-2-methylbenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 41
Patents: 219.9961 Da
Monoisotopic Mass: 1.7
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]+	221.003376	139.6
[M+Na]+	242.985318	150.7
[M-H]-	218.988824	144.6
[M+NH4]+	238.029923	160.1
[M+K]+	258.959258	147.0
[M+H-H2O]+	202.993360	135.7
[M+HCOO]-	264.994301	154.2
[M+CH3COO]-	279.009951	183.0
[M+Na-2H]-	240.970766	144.2
[M]+	219.99555142	146.4
[M]-	219.99664858	146.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe