CID 5702812

175136-63-7

Structural Information

Molecular Formula

C₁₁H₅F₆N

SMILES

C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)/C=C/C#N

InChI

InChI=1S/C11H5F6N/c12-10(13,14)8-4-7(2-1-3-18)5-9(6-8)11(15,16)17/h1-2,4-6H/b2-1+

InChIKey

XZINYAZSRZTYPY-OWOJBTEDSA-N

Compound name

(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 12
Patents: 265.03262 Da
Monoisotopic Mass: 3.8
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]+	266.039896	148.0
[M+Na]+	288.021838	159.1
[M-H]-	264.025344	144.4
[M+NH4]+	283.066443	162.9
[M+K]+	303.995778	154.4
[M+H-H2O]+	248.029880	131.9
[M+HCOO]-	310.030821	159.9
[M+CH3COO]-	324.046471	206.4
[M+Na-2H]-	286.007286	151.2
[M]+	265.03207142	135.4
[M]-	265.03316858	135.4

Literature stripe

literature stripe

Patent stripe

patents stripe