CID 45791229

1114594-34-1

Structural Information

Molecular Formula

C₁₀H₁₂ClNO₄S

SMILES

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

InChI

InChI=1S/C10H12ClNO4S/c1-12(2)10(13)8-6-7(17(11,14)15)4-5-9(8)16-3/h4-6H,1-3H3

InChIKey

BOHPKYZEFYAUFB-UHFFFAOYSA-N

Compound name

3-(dimethylcarbamoyl)-4-methoxybenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 277.01755 Da
Monoisotopic Mass: 0.7
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]+	278.024826	154.3
[M+Na]+	300.006768	163.5
[M-H]-	276.010274	160.3
[M+NH4]+	295.051373	172.4
[M+K]+	315.980708	161.1
[M+H-H2O]+	260.014810	149.3
[M+HCOO]-	322.015751	169.1
[M+CH3COO]-	336.031401	198.7
[M+Na-2H]-	297.992216	156.9
[M]+	277.01700142	162.4
[M]-	277.01809858	162.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe