CID 66545177

Methyl 2-cyano-5-methoxy-4-methylbenzoate

Structural Information

Molecular Formula

C₁₁H₁₁NO₃

SMILES

CC1=CC(=C(C=C1OC)C(=O)OC)C#N

InChI

InChI=1S/C11H11NO3/c1-7-4-8(6-12)9(11(13)15-3)5-10(7)14-2/h4-5H,1-3H3

InChIKey

RKAGQNNBFLRZRZ-UHFFFAOYSA-N

Compound name

methyl 2-cyano-5-methoxy-4-methylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 205.0739 Da
Monoisotopic Mass: 1.8
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]+	206.08118	141.8
[M+Na]+	228.06312	153.9
[M+NH4]+	223.10772	145.8
[M+K]+	244.03706	145.6
[M-H]-	204.06662	135.8
[M+Na-2H]-	226.04857	145.0
[M]+	205.07335	141.0
[M]-	205.07445	141.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe