CID 71755497

Methyl 2-(2-cyanoethyl)-4,4-dimethyl-3-oxopentanoate

Structural Information

Molecular Formula

C₁₁H₁₇NO₃

SMILES

CC(C)(C)C(=O)C(CCC#N)C(=O)OC

InChI

InChI=1S/C11H17NO3/c1-11(2,3)9(13)8(6-5-7-12)10(14)15-4/h8H,5-6H2,1-4H3

InChIKey

OBAIUDWEBDTTHB-UHFFFAOYSA-N

Compound name

methyl 2-(2-cyanoethyl)-4,4-dimethyl-3-oxopentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 211.12085 Da
Monoisotopic Mass: 1.5
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]+	212.128126	149.5
[M+Na]+	234.110068	157.0
[M-H]-	210.113574	150.2
[M+NH4]+	229.154673	166.6
[M+K]+	250.084008	157.3
[M+H-H2O]+	194.118110	138.3
[M+HCOO]-	256.119051	165.5
[M+CH3COO]-	270.134701	200.5
[M+Na-2H]-	232.095516	151.2
[M]+	211.12030142	147.8
[M]-	211.12139858	147.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.