CID 135378998

944453-80-9

Structural Information

Molecular Formula

C₉H₂ClF₉O₂S

SMILES

C1=C(C=C(C(=C1C(F)(F)F)S(=O)(=O)Cl)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C9H2ClF9O2S/c10-22(20,21)6-4(8(14,15)16)1-3(7(11,12)13)2-5(6)9(17,18)19/h1-2H

InChIKey

NPZZWUGVSJMTRC-UHFFFAOYSA-N

Compound name

2,4,6-tris(trifluoromethyl)benzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 379.93204 Da
Monoisotopic Mass: 4.6
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]+	380.939316	161.7
[M+Na]+	402.921258	174.2
[M-H]-	378.924764	155.5
[M+NH4]+	397.965863	175.0
[M+K]+	418.895198	167.8
[M+H-H2O]+	362.929300	150.3
[M+HCOO]-	424.930241	161.8
[M+CH3COO]-	438.945891	210.1
[M+Na-2H]-	400.906706	163.3
[M]+	379.93149142	154.5
[M]-	379.93258858	154.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe