CID 170913863

Tert-butyl 2-(1-cyano-2-oxocyclopentyl)acetate

Structural Information

Molecular Formula

C₁₂H₁₇NO₃

SMILES

CC(C)(C)OC(=O)CC1(CCCC1=O)C#N

InChI

InChI=1S/C12H17NO3/c1-11(2,3)16-10(15)7-12(8-13)6-4-5-9(12)14/h4-7H2,1-3H3

InChIKey

JTOCCZFMYUEQLD-UHFFFAOYSA-N

Compound name

tert-butyl 2-(1-cyano-2-oxocyclopentyl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 223.12085 Da
Monoisotopic Mass: 1.0
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]+	224.128126	152.7
[M+Na]+	246.110068	161.9
[M-H]-	222.113574	156.2
[M+NH4]+	241.154673	172.8
[M+K]+	262.084008	159.3
[M+H-H2O]+	206.118110	142.2
[M+HCOO]-	268.119051	169.6
[M+CH3COO]-	282.134701	198.8
[M+Na-2H]-	244.095516	155.6
[M]+	223.12030142	148.9
[M]-	223.12139858	148.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.