CID 24839722

Isonitrinic acid f

Structural Information

Molecular Formula

C₉H₁₃NO₂

SMILES

[C-]#[N+]C1CCC(C1)CCC(=O)O

InChI

InChI=1S/C9H13NO2/c1-10-8-4-2-7(6-8)3-5-9(11)12/h7-8H,2-6H2,(H,11,12)

InChIKey

HKRXZYVRWPLHPW-UHFFFAOYSA-N

Compound name

3-(3-isocyanocyclopentyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 167.09464 Da
Monoisotopic Mass: 0.9
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]+	168.10192	143.7
[M+Na]+	190.08386	151.4
[M-H]-	166.08736	144.2
[M+NH4]+	185.12846	162.1
[M+K]+	206.05780	143.6
[M+H-H2O]+	150.09190	136.6
[M+HCOO]-	212.09284	160.0
[M+CH3COO]-	226.10849	179.6
[M+Na-2H]-	188.06931	146.2
[M]+	167.09409	133.2
[M]-	167.09519	133.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe