CID 18072061

1016701-95-3

Structural Information

Molecular Formula

C₈H₃ClF₃NO₂S

SMILES

C1=CC(=C(C=C1C#N)C(F)(F)F)S(=O)(=O)Cl

InChI

InChI=1S/C8H3ClF3NO2S/c9-16(14,15)7-2-1-5(4-13)3-6(7)8(10,11)12/h1-3H

InChIKey

DMRMWUNIFCEILQ-UHFFFAOYSA-N

Compound name

4-cyano-2-(trifluoromethyl)benzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 268.9525 Da
Monoisotopic Mass: 2.5
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]+	269.95978	152.7
[M+Na]+	291.94172	165.6
[M-H]-	267.94522	153.9
[M+NH4]+	286.98632	169.1
[M+K]+	307.91566	161.0
[M+H-H2O]+	251.94976	139.9
[M+HCOO]-	313.95070	160.1
[M+CH3COO]-	327.96635	201.4
[M+Na-2H]-	289.92717	155.6
[M]+	268.95195	148.7
[M]-	268.95305	148.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe