CID 3620081

68985-08-0

Structural Information

Molecular Formula

C₉H₁₀Cl₂O₄S₂

SMILES

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

InChI

InChI=1S/C9H10Cl2O4S2/c1-5-4-6(2)9(17(11,14)15)7(3)8(5)16(10,12)13/h4H,1-3H3

InChIKey

LNXKRGBQKLXFTB-UHFFFAOYSA-N

Compound name

2,4,6-trimethylbenzene-1,3-disulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 134
Patents: 315.93976 Da
Monoisotopic Mass: 3.1
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]+	316.94704	158.0
[M+Na]+	338.92898	169.7
[M-H]-	314.93248	162.9
[M+NH4]+	333.97358	175.1
[M+K]+	354.90292	163.4
[M+H-H2O]+	298.93702	155.4
[M+HCOO]-	360.93796	160.7
[M+CH3COO]-	374.95361	198.4
[M+Na-2H]-	336.91443	159.6
[M]+	315.93921	166.4
[M]-	315.94031	166.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe