CID 16775518

3-methanesulfonamido-2,4,6-trimethylbenzene-1-sulfonyl chloride

Structural Information

Molecular Formula

C₁₀H₁₄ClNO₄S₂

SMILES

CC1=CC(=C(C(=C1NS(=O)(=O)C)C)S(=O)(=O)Cl)C

InChI

InChI=1S/C10H14ClNO4S2/c1-6-5-7(2)10(18(11,15)16)8(3)9(6)12-17(4,13)14/h5,12H,1-4H3

InChIKey

OCJIUIOHHITCBL-UHFFFAOYSA-N

Compound name

3-(methanesulfonamido)-2,4,6-trimethylbenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 311.00528 Da
Monoisotopic Mass: 2.0
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]+	312.012556	162.5
[M+Na]+	333.994498	172.7
[M-H]-	309.998004	167.0
[M+NH4]+	329.039103	178.8
[M+K]+	349.968438	166.8
[M+H-H2O]+	294.002540	158.0
[M+HCOO]-	356.003481	170.3
[M+CH3COO]-	370.019131	201.9
[M+Na-2H]-	331.979946	164.7
[M]+	311.00473142	169.6
[M]-	311.00582858	169.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.