CID 13711148

36397-19-0

Structural Information

Molecular Formula

C₁₁H₁₁NO₃

SMILES

COC1=CC=C(C=C1)CC(C#N)C(=O)O

InChI

InChI=1S/C11H11NO3/c1-15-10-4-2-8(3-5-10)6-9(7-12)11(13)14/h2-5,9H,6H2,1H3,(H,13,14)

InChIKey

QILGOCXNADJVBY-UHFFFAOYSA-N

Compound name

2-cyano-3-(4-methoxyphenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 205.0739 Da
Monoisotopic Mass: 1.6
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]+	206.08118	146.0
[M+Na]+	228.06312	154.8
[M-H]-	204.06662	148.0
[M+NH4]+	223.10772	162.3
[M+K]+	244.03706	152.4
[M+H-H2O]+	188.07116	133.7
[M+HCOO]-	250.07210	163.9
[M+CH3COO]-	264.08775	196.0
[M+Na-2H]-	226.04857	149.1
[M]+	205.07335	142.2
[M]-	205.07445	142.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe