CID 142946

Acetic acid, cyano-, 1-methylheptyl ester

Structural Information

Molecular Formula

C₁₁H₁₉NO₂

SMILES

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

InChI

InChI=1S/C11H19NO2/c1-3-4-5-6-7-10(2)14-11(13)8-9-12/h10H,3-8H2,1-2H3

InChIKey

UHQCFCZBVFECRZ-UHFFFAOYSA-N

Compound name

octan-2-yl 2-cyanoacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 37
Patents: 197.14159 Da
Monoisotopic Mass: 3.3
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]+	198.14887	144.5
[M+Na]+	220.13081	151.6
[M-H]-	196.13431	144.8
[M+NH4]+	215.17541	162.1
[M+K]+	236.10475	151.0
[M+H-H2O]+	180.13885	132.7
[M+HCOO]-	242.13979	162.4
[M+CH3COO]-	256.15544	199.1
[M+Na-2H]-	218.11626	146.9
[M]+	197.14104	143.3
[M]-	197.14214	143.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe