CID 134125

Bidn compound

Structural Information

Molecular Formula

C₁₁H₈F₆N₂

SMILES

C1CC2CC1C(C2(C(F)(F)F)C(F)(F)F)(C#N)C#N

InChI

InChI=1S/C11H8F6N2/c12-10(13,14)9(11(15,16)17)7-2-1-6(3-7)8(9,4-18)5-19/h6-7H,1-3H2

InChIKey

MUIBMWREADMFQF-UHFFFAOYSA-N

Compound name

3,3-bis(trifluoromethyl)bicyclo[2.2.1]heptane-2,2-dicarbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 10
References: 46
Patents: 282.05917 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]+	283.06645	158.8
[M+Na]+	305.04839	171.0
[M-H]-	281.05189	157.4
[M+NH4]+	300.09299	175.1
[M+K]+	321.02233	162.4
[M+H-H2O]+	265.05643	143.4
[M+HCOO]-	327.05737	164.4
[M+CH3COO]-	341.07302	224.5
[M+Na-2H]-	303.03384	160.3
[M]+	282.05862	145.5
[M]-	282.05972	145.5

Literature stripe

literature stripe

Patent stripe

patents stripe