CID 55280309

Schembl5984084

Structural Information

Molecular Formula

C₈H₉ClO₃S

SMILES

CC1=C(C=CC=C1S(=O)(=O)Cl)OC

InChI

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

InChIKey

QFZXHEZPFCCKQV-UHFFFAOYSA-N

Compound name

3-methoxy-2-methylbenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 219.9961 Da
Monoisotopic Mass: 2.3
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]+	221.00338	139.6
[M+Na]+	242.98532	150.7
[M-H]-	218.98882	144.6
[M+NH4]+	238.02992	160.1
[M+K]+	258.95926	147.0
[M+H-H2O]+	202.99336	135.7
[M+HCOO]-	264.99430	154.2
[M+CH3COO]-	279.00995	183.0
[M+Na-2H]-	240.97077	144.2
[M]+	219.99555	146.4
[M]-	219.99665	146.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe