CID 64887

Ethyl 3-(4-chlorophenyl)-2-cyanobutanoate

Structural Information

Molecular Formula

C₁₃H₁₄ClNO₂

SMILES

CCOC(=O)C(C#N)C(C)C1=CC=C(C=C1)Cl

InChI

InChI=1S/C13H14ClNO2/c1-3-17-13(16)12(8-15)9(2)10-4-6-11(14)7-5-10/h4-7,9,12H,3H2,1-2H3

InChIKey

WHQHRKUOVFPKHH-UHFFFAOYSA-N

Compound name

ethyl 3-(4-chlorophenyl)-2-cyanobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 251.0713 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]+	252.078576	156.3
[M+Na]+	274.060518	165.7
[M-H]-	250.064024	159.4
[M+NH4]+	269.105123	172.6
[M+K]+	290.034458	161.4
[M+H-H2O]+	234.068560	144.7
[M+HCOO]-	296.069501	170.0
[M+CH3COO]-	310.085151	205.4
[M+Na-2H]-	272.045966	157.6
[M]+	251.07075142	154.9
[M]-	251.07184858	154.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.