CID 21956832

3-cyano-4-isopropoxybenzoic acid

Structural Information

Molecular Formula

C₁₁H₁₁NO₃

SMILES

CC(C)OC1=C(C=C(C=C1)C(=O)O)C#N

InChI

InChI=1S/C11H11NO3/c1-7(2)15-10-4-3-8(11(13)14)5-9(10)6-12/h3-5,7H,1-2H3,(H,13,14)

InChIKey

FQGLEMDXDTZJMJ-UHFFFAOYSA-N

Compound name

3-cyano-4-propan-2-yloxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 471
Patents: 205.0739 Da
Monoisotopic Mass: 1.9
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	143.4
[M+Na]+	228.06312	154.3
[M+NH4]+	223.10772	146.9
[M+K]+	244.03706	146.8
[M-H]-	204.06662	136.7
[M+Na-2H]-	226.04857	145.8
[M]+	205.07335	142.0
[M]-	205.07445	142.0

Literature stripe

literature stripe

Patent stripe

patents stripe