CID 703518

304646-59-1

Structural Information

Molecular Formula

C₉H₁₁F₃N₂O₂S

SMILES

CCNC1=C(C=C(C=C1)S(=O)(=O)C(F)(F)F)N

InChI

InChI=1S/C9H11F3N2O2S/c1-2-14-8-4-3-6(5-7(8)13)17(15,16)9(10,11)12/h3-5,14H,2,13H2,1H3

InChIKey

ZMFHNBBXTFOMNX-UHFFFAOYSA-N

Compound name

1-N-ethyl-4-(trifluoromethylsulfonyl)benzene-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 26
Patents: 268.04935 Da
Monoisotopic Mass: 2.0
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]+	269.05663	151.7
[M+Na]+	291.03857	160.3
[M-H]-	267.04207	151.3
[M+NH4]+	286.08317	167.9
[M+K]+	307.01251	156.0
[M+H-H2O]+	251.04661	143.1
[M+HCOO]-	313.04755	166.6
[M+CH3COO]-	327.06320	197.5
[M+Na-2H]-	289.02402	155.0
[M]+	268.04880	148.6
[M]-	268.04990	148.6

Literature stripe

literature stripe

Patent stripe

patents stripe