CID 2782434

175276-81-0

Structural Information

Molecular Formula

C₁₀H₈F₃NO₂S

SMILES

C1=CC(=CC(=C1)C(F)(F)F)CS(=O)(=O)CC#N

InChI

InChI=1S/C10H8F3NO2S/c11-10(12,13)9-3-1-2-8(6-9)7-17(15,16)5-4-14/h1-3,6H,5,7H2

InChIKey

MXAFRLGCENSSSL-UHFFFAOYSA-N

Compound name

2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 263.0228 Da
Monoisotopic Mass: 1.8
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]+	264.030076	156.9
[M+Na]+	286.012018	167.6
[M-H]-	262.015524	157.3
[M+NH4]+	281.056623	172.3
[M+K]+	301.985958	164.1
[M+H-H2O]+	246.020060	142.6
[M+HCOO]-	308.021001	167.6
[M+CH3COO]-	322.036651	202.4
[M+Na-2H]-	283.997466	159.7
[M]+	263.02225142	151.3
[M]-	263.02334858	151.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe