CID 11423741

168280-46-4

Structural Information

Molecular Formula

C₉H₉N₃

SMILES

C1C(CC(CC1C#N)C#N)C#N

InChI

InChI=1S/C9H9N3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h7-9H,1-3H2

InChIKey

VMUOSHREZKXCIV-UHFFFAOYSA-N

Compound name

cyclohexane-1,3,5-tricarbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 255
Patents: 159.07965 Da
Monoisotopic Mass: 0.2
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]+	160.086926	157.5
[M+Na]+	182.068868	165.2
[M-H]-	158.072374	161.9
[M+NH4]+	177.113473	166.0
[M+K]+	198.042808	161.9
[M+H-H2O]+	142.076910	145.3
[M+HCOO]-	204.077851	162.4
[M+CH3COO]-	218.093501	232.3
[M+Na-2H]-	180.054316	156.8
[M]+	159.07910142	148.6
[M]-	159.08019858	148.6

Literature stripe

literature stripe

Patent stripe

patents stripe