CID 5168879

5-tert-butyl-2-methyl-benzenesulfonyl chloride

Structural Information

Molecular Formula

C₁₁H₁₅ClO₂S

SMILES

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

InChI

InChI=1S/C11H15ClO2S/c1-8-5-6-9(11(2,3)4)7-10(8)15(12,13)14/h5-7H,1-4H3

InChIKey

OVTOPAMDBHJZNS-UHFFFAOYSA-N

Compound name

5-tert-butyl-2-methylbenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 32
Patents: 246.04813 Da
Monoisotopic Mass: 4.0
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]+	247.055406	150.0
[M+Na]+	269.037348	160.4
[M-H]-	245.040854	154.8
[M+NH4]+	264.081953	169.6
[M+K]+	285.011288	156.0
[M+H-H2O]+	229.045390	146.2
[M+HCOO]-	291.046331	161.9
[M+CH3COO]-	305.061981	189.8
[M+Na-2H]-	267.022796	153.9
[M]+	246.04758142	155.9
[M]-	246.04867858	155.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe