CID 275607

7346-46-5

Structural Information

Molecular Formula

C₁₁H₁₀ClNO₂

SMILES

COC(=O)C(CC1=CC=CC=C1Cl)C#N

InChI

InChI=1S/C11H10ClNO2/c1-15-11(14)9(7-13)6-8-4-2-3-5-10(8)12/h2-5,9H,6H2,1H3

InChIKey

UINYMUPWCAHBKX-UHFFFAOYSA-N

Compound name

methyl 3-(2-chlorophenyl)-2-cyanopropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 223.04001 Da
Monoisotopic Mass: 2.6
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]+	224.047286	147.6
[M+Na]+	246.029228	158.0
[M-H]-	222.032734	150.9
[M+NH4]+	241.073833	165.0
[M+K]+	262.003168	153.7
[M+H-H2O]+	206.037270	136.2
[M+HCOO]-	268.038211	162.8
[M+CH3COO]-	282.053861	199.2
[M+Na-2H]-	244.014676	151.0
[M]+	223.03946142	146.1
[M]-	223.04055858	146.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe