CID 97457

Cyanocyclohexylideneacetic acid

Structural Information

Molecular Formula

C₉H₁₁NO₂

SMILES

C1CCC(=C(C#N)C(=O)O)CC1

InChI

InChI=1S/C9H11NO2/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5H2,(H,11,12)

InChIKey

KMAMEGWTNNOKOE-UHFFFAOYSA-N

Compound name

2-cyano-2-cyclohexylideneacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 165.07898 Da
Monoisotopic Mass: 1.7
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]+	166.08626	138.1
[M+Na]+	188.06820	144.8
[M-H]-	164.07170	139.5
[M+NH4]+	183.11280	155.5
[M+K]+	204.04214	141.9
[M+H-H2O]+	148.07624	126.5
[M+HCOO]-	210.07718	152.8
[M+CH3COO]-	224.09283	187.3
[M+Na-2H]-	186.05365	140.3
[M]+	165.07843	127.6
[M]-	165.07953	127.6

Literature stripe

literature stripe

Patent stripe

patents stripe