CID 5314314

Methyl p-chlorocinnamate

Structural Information

Molecular Formula

C₁₀H₉ClO₂

SMILES

COC(=O)/C=C/C1=CC=C(C=C1)Cl

InChI

InChI=1S/C10H9ClO2/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7H,1H3/b7-4+

InChIKey

IIBXQGYKZKOORG-QPJJXVBHSA-N

Compound name

methyl (E)-3-(4-chlorophenyl)prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 186
Patents: 196.02911 Da
Monoisotopic Mass: 3.2
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]+	197.03639	138.0
[M+Na]+	219.01833	147.2
[M-H]-	195.02183	141.9
[M+NH4]+	214.06293	158.6
[M+K]+	234.99227	143.4
[M+H-H2O]+	179.02637	133.4
[M+HCOO]-	241.02731	157.7
[M+CH3COO]-	255.04296	181.1
[M+Na-2H]-	217.00378	143.5
[M]+	196.02856	141.4
[M]-	196.02966	141.4

Literature stripe

literature stripe

Patent stripe

patents stripe