CID 709828

74446-19-8

Structural Information

Molecular Formula

C₁₁H₈ClNO₂

SMILES

COC(=O)/C(=C/C1=CC=CC=C1Cl)/C#N

InChI

InChI=1S/C11H8ClNO2/c1-15-11(14)9(7-13)6-8-4-2-3-5-10(8)12/h2-6H,1H3/b9-6+

InChIKey

MBUUIEJTXSMODJ-RMKNXTFCSA-N

Compound name

methyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 221.02435 Da
Monoisotopic Mass: 2.8
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]+	222.03163	144.7
[M+Na]+	244.01357	157.0
[M+NH4]+	239.05817	149.1
[M+K]+	259.98751	147.7
[M-H]-	220.01707	138.7
[M+Na-2H]-	241.99902	148.3
[M]+	221.02380	144.1
[M]-	221.02490	144.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe